A1I1B

(2~{S})-2-[[(1~{S})-1-[(6~{S})-2-azanyl-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-3-phenyl-propanoic acid

Created:2025-02-06
Last modified:  2025-08-06

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Chemical Details

Formal Charge0
Atom Count85
Chiral Atom Count5
Bond Count87
Aromatic Bond Count12
2D diagram of A1I1B
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Chemical Component Summary

Name(2~{S})-2-[[(1~{S})-1-[(6~{S})-2-azanyl-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-3-phenyl-propanoic acid
Systematic Name (OpenEye OEToolkits)(2~{S})-2-[[(1~{S})-1-[(6~{S})-2-azanyl-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-3-phenyl-propanoic acid
FormulaC31 H41 N7 O6
Molecular Weight607.701
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC(C)C[CH](NC(=O)[CH](NC(=O)N[CH](Cc1ccccc1)C(O)=O)[CH]2CCN=C(N)N2)C(=O)N[CH](Cc3ccccc3)C=O
SMILESOpenEye OEToolkits2.0.7CC(C)CC(C(=O)NC(Cc1ccccc1)C=O)NC(=O)C(C2CCN=C(N2)N)NC(=O)NC(Cc3ccccc3)C(=O)O
Canonical SMILESCACTVS3.385 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(O)=O)[C@@H]2CCN=C(N)N2)C(=O)N[C@@H](Cc3ccccc3)C=O
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C=O)NC(=O)[C@H]([C@@H]2CCN=C(N2)N)NC(=O)N[C@@H](Cc3ccccc3)C(=O)O
InChIInChI1.06 InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/t22-,23-,24-,25-,26-/m0/s1
InChIKeyInChI1.06 MRXDGVXSWIXTQL-LROMGURASA-N

Related Resource References

Resource NameReference
PubChem 135569744, 5287931