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IMP-321

CAT: 0013-GTR19211553-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19211553-01Size:25 mg
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Description
IMP-321
CAS Number
928150-91-8
Smiles
[C@@H] (CC1=CC=C (O) C=C1) (C (N[C@@H] (C (N[C@@H] (C (N[C@H] (CCCCNC (CNC (CCC (NCCC2=CN=CN2) =O) =O) =O) C (N) =O) =O) CCC (O) =O) =O) CCCCNC (CNC (CCC (NCCC3=CN=CN3) =O) =O) =O) =O) NC (=O) C4=CC=C (NC (NN) =S) C=C4
Molecular Formula
C56H78N18O14S
Molecular Weight
1259.4
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Imp-321
CAS Number928150-91-8
PubChem CID72941955
IUPAC Name(4R)-4-[[(2R)-6-amino-2-[[(2R)-2-[[4-(aminocarbamothioylamino)benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-[[(2R)-1-amino-6-[bis[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC56H78N18O14S
Molecular Weight1259.4
XLogP-5.8
Topological Polar Surface Area536
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count19
Rotatable Bond Count40
Heavy Atom Count89
Formal Charge0
Complexity2300
SMILES
C1=CC(=CC=C1C[C@H](C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCCCN(C(=O)CNC(=O)CCC(=O)NCCC2=CN=CN2)C(=O)CNC(=O)CCC(=O)NCCC3=CN=CN3)C(=O)N)NC(=O)C4=CC=C(C=C4)NC(=S)NN)O
InChI
InChI=1S/C56H78N18O14S/c57-23-3-1-6-41(70-55(88)43(27-34-7-13-39(75)14-8-34)72-52(85)35-9-11-36(12-10-35)68-56(89)73-59)53(86)71-42(15-20-50(82)83)54(87)69-40(51(58)84)5-2-4-26-74(48(80)30-64-46(78)18-16-44(76)62-24-21-37-28-60-32-66-37)49(81)31-65-47(79)19-17-45(77)63-25-22-38-29-61-33-67-38/h7-14,28-29,32-33,40-43,75H,1-6,15-27,30-31,57,59H2,(H2,58,84)(H,60,66)(H,61,67)(H,62,76)(H,63,77)(H,64,78)(H,65,79)(H,69,87)(H,70,88)(H,71,86)(H,72,85)(H,82,83)(H2,68,73,89)/t40-,41-,42-,43-/m1/s1
InChIKey
ONKCBKDTKZIWHZ-MRWFHJSOSA-N
Chemical Structure
2D Structure
2D structure of Imp-321
CAS: 928150-91-8
CID: 72941955
Formula: C56H78N18O14S
MW: 1259.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1259.4
XLogP3-5.8
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count19
Rotatable Bond Count40
Exact Mass1258.56656041
Monoisotopic Mass1258.56656041
Topological Polar Surface Area536 Ų
Heavy Atom Count89
Formal Charge0
Complexity2300
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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