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Aspartocin D

CAT: 0926-MMC36996-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-MMC36996-02Size:10 mg
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CAS Number
1562369-96-3
Smiles
CC1C (C (=O) N2CCCCC2C (=O) NC (C (=O) NC (C (=O) NCC (=O) NC (C (=O) NCC (=O) NC (C (=O) NC (C (=O) N3CCCC3C (=O) N1) C (C) C) C (C) N) CC (=O) O) CC (=O) O) C (C) C (=O) O) NC (=O) C (CC (=O) O) NC (=O) CC=CCCCCC (C) C
Molecular Formula
C56H87N13O20
Molecular Weight
1,262.4 g/mol
Controlled
No

Chemical Information

N-[(3Z)-9-methyl-1-oxo-3-decen-1-yl]-L-alpha-aspartyl-(2S,3R)-2,3-diaminobutanoyl-(2R)-2-piperidinecarbonyl-(3S)-3-methyl-L-alpha-aspartyl-L-alpha-aspartylglycyl-L-alpha-aspartylglycyl-(2R,3R)-2,3-diaminobutanoyl-L-valyl-L-proline(11-->2)-lactam
CAS Number1562369-96-3
PubChem CID137700102
IUPAC Name(3S)-4-[[(3S,4R,7S,13S,16R,22S,28S,34R)-16-[(1R)-1-aminoethyl]-31-[(1S)-1-carboxyethyl]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-3-[[(Z)-9-methyldec-3-enoyl]amino]-4-oxobutanoic acid
Molecular FormulaC56H87N13O20
Molecular Weight1262.4
XLogP-4
Topological Polar Surface Area507
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count21
Rotatable Bond Count20
Heavy Atom Count89
Formal Charge0
Complexity2670
SMILES
C[C@@H]1[C@@H](C(=O)N2CCCC[C@@H]2C(=O)NC(C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N1)C(C)C)[C@@H](C)N)CC(=O)O)CC(=O)O)[C@H](C)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C/C=C\CCCCC(C)C
InChI
InChI=1S/C56H87N13O20/c1-27(2)16-11-9-8-10-12-19-37(70)61-34(24-42(77)78)49(81)67-46-31(7)60-50(82)36-18-15-21-69(36)54(86)43(28(3)4)65-53(85)45(30(6)57)64-39(72)26-59-47(79)32(22-40(73)74)62-38(71)25-58-48(80)33(23-41(75)76)63-52(84)44(29(5)56(88)89)66-51(83)35-17-13-14-20-68(35)55(46)87/h10,12,27-36,43-46H,8-9,11,13-26,57H2,1-7H3,(H,58,80)(H,59,79)(H,60,82)(H,61,70)(H,62,71)(H,63,84)(H,64,72)(H,65,85)(H,66,83)(H,67,81)(H,73,74)(H,75,76)(H,77,78)(H,88,89)/b12-10-/t29-,30+,31+,32-,33-,34-,35+,36-,43-,44?,45+,46-/m0/s1
InChIKey
RWKODFJGLUVNKT-IJVAMUGQSA-N
Chemical Structure
2D Structure
2D structure of N-[(3Z)-9-methyl-1-oxo-3-decen-1-yl]-L-alpha-aspartyl-(2S,3R)-2,3-diaminobutanoyl-(2R)-2-piperidinecarbonyl-(3S)-3-methyl-L-alpha-aspartyl-L-alpha-aspartylglycyl-L-alpha-aspartylglycyl-(2R,3R)-2,3-diaminobutanoyl-L-valyl-L-proline(11-->2)-lactam
CAS: 1562369-96-3
CID: 137700102
Formula: C56H87N13O20
MW: 1262.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1262.4
XLogP3-4
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count21
Rotatable Bond Count20
Exact Mass1261.61903222
Monoisotopic Mass1261.61903222
Topological Polar Surface Area507 Ų
Heavy Atom Count89
Formal Charge0
Complexity2670
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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