Structural Complex
Chemical ID: B6Y
IUPAC Name: (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CNC(=O)OC1CCNCC1)NCC[C@@H]1CCNC1=O
InChI: InChI=1S/C14H24N4O4/c19-12(16-7-1-10-2-8-17-13(10)20)9-18-14(21)22-11-3-5-15-6-4-11/h10-11,15H,1-9H2,(H,16,19)(H,17,20)(H,18,21)/t10-/m1/s1
InChI Key: VZMRFWFXYJWGCG-SNVBAGLBSA-N
Physiochemical Descriptor:
Formula: C26 H46 N4 O10 S
Molecular weight: 606.729
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 5
Rotatable Bonds: 16
Heavy Atoms: 41
Systematic name
Program Version Descriptor
ACDLabs 12.01 (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
OpenEye OEToolkits 2.0.6 (1~{R},2~{S})-2-[[(2~{S})-2-[[4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 C(=O)(NC(C(=O)NC(CC1CCNC1=O)C(S(=O)(=O)O)O)CC(C)C)OC2(CCN(CC2)C(=O)OC(C)(C)C)CC
InChI InChI 1.03 InChI=1S/C26H46N4O10S/c1-7-26(9-12-30(13-10-26)24(35)40-25(4,5)6)39-23(34)29-18(14-16(2)3)21(32)28-19(22(33)41(36,37)38)15-17-8-11-27-20(17)31/h16-19,22,33H,7-15H2,1-6H3,(H,27,31)(H,28,32)(H,29,34)(H,36,37,38)/t17-,18-,19-,22+/m0/s1
InChIKey InChI 1.03 XQPCHNVZRFSEQT-ZVVDCOBXSA-N
SMILES_CANONICAL CACTVS 3.385 CCC1(CCN(CC1)C(=O)OC(C)(C)C)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O
SMILES CACTVS 3.385 CCC1(CCN(CC1)C(=O)OC(C)(C)C)OC(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.6 CCC1(CCN(CC1)C(=O)OC(C)(C)C)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)S(=O)(=O)O
SMILES OpenEye OEToolkits 2.0.6 CCC1(CCN(CC1)C(=O)OC(C)(C)C)OC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C(O)S(=O)(=O)O
Chemical Database Mapping
Database Reference ID
PubChem 137348982
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