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Haegtftsdvs

CAT: 0926-PJB91561-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-PJB91561-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
864915-61-7
MDL Number
MFCD31630849
Smiles
[C@H] (CC1=CC=CC=C1) (C (N[C@H] (C (N[C@H] (C (N[C@H] (C (N[C@H] (C (N[C@H] (C (O) =O) CO) =O) C (C) C) =O) CC (O) =O) =O) CO) =O) [C@@H] (C) O) =O) NC ([C@@H] (NC (CNC ([C@@H] (NC ([C@@H] (NC ([C@H] (CC2=CN=CN2) N) =O) C) =O) CCC (O) =O) =O) =O) [C@@H] (C) O) =O
Molecular Formula
C48H71N13O20
Molecular Weight
1,150.18 g/mol
Controlled
No

Chemical Information

Haegtftsdvs
CAS Number864915-61-7
PubChem CID168013604
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
Molecular FormulaC48H71N13O20
Molecular Weight1150.2
XLogP-8.3
Topological Polar Surface Area539
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count22
Rotatable Bond Count35
Heavy Atom Count81
Formal Charge0
Complexity2220
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC2=CN=CN2)N)O
InChI
InChI=1S/C48H71N13O20/c1-21(2)36(45(77)58-32(19-63)48(80)81)60-43(75)30(15-35(69)70)55-44(76)31(18-62)57-47(79)38(24(5)65)61-42(74)29(13-25-9-7-6-8-10-25)56-46(78)37(23(4)64)59-33(66)17-51-41(73)28(11-12-34(67)68)54-39(71)22(3)53-40(72)27(49)14-26-16-50-20-52-26/h6-10,16,20-24,27-32,36-38,62-65H,11-15,17-19,49H2,1-5H3,(H,50,52)(H,51,73)(H,53,72)(H,54,71)(H,55,76)(H,56,78)(H,57,79)(H,58,77)(H,59,66)(H,60,75)(H,61,74)(H,67,68)(H,69,70)(H,80,81)/t22-,23+,24+,27-,28-,29-,30-,31-,32-,36-,37-,38-/m0/s1
InChIKey
DVFFCJRYQFXVGO-QZDJTBDFSA-N
Chemical Structure
2D Structure
2D structure of Haegtftsdvs
CAS: 864915-61-7
CID: 168013604
Formula: C48H71N13O20
MW: 1150.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1150.2
XLogP3-8.3
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count22
Rotatable Bond Count35
Exact Mass1149.49383171
Monoisotopic Mass1149.49383171
Topological Polar Surface Area539 Ų
Heavy Atom Count81
Formal Charge0
Complexity2220
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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