(3S,3aS,6aS)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide

C148H250N24O28S4 — CID 159953024

IUPAC(3S,3aS,6aS)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESC#CCCC(NC(=O)[C@@H]1[C@H]2CCC(C)(C)[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C1(C)CCCCC1)C(=O)C(=O)NCC=C.C=CCNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1[C@H]2CCC(C)(C)[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C1(C)CCCCC1.CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@H](CCC2(C)C)[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C1(C)CCCCC1)C(C)(C)C)S(C)(=O)=O.CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@H](CCC2(C)C)[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C1(C)CCCCC1)C(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C39H66N6O7S.C38H62N6O7S.C36H62N6O7S.C35H60N6O7S/c1-10-21-40-34(48)31(46)28(22-25-15-14-16-25)41-33(47)30-26-17-20-38(5,6)27(26)23-45(30)35(49)32(39(7)18-12-11-13-19-39)43-36(50)42-29(37(2,3)4)24-44(8)53(9,51)52;1-11-13-17-27(30(45)33(47)39-22-12-2)40-32(46)29-25-18-21-37(6,7)26(25)23-44(29)34(48)31(38(8)19-15-14-16-20-38)42-35(49)41-28(36(3,4)5)24-43(9)52(10,50)51;1-34(2,3)26(21-41(7)50(8,48)49)39-33(47)40-29(36(6)16-10-9-11-17-36)32(46)42-20-24-23(15-18-35(24,4)5)27(42)31(45)38-25(28(43)30(37)44)19-22-13-12-14-22;1-33(2,3)25(20-40(7)49(8,47)48)38-32(46)39-28(35(6)15-10-9-11-16-35)31(45)41-19-23-22(14-17-34(23,4)5)26(41)30(44)37-24(18-21-12-13-21)27(42)29(36)43/h10,25-30,32H,1,11-24H2,2-9H3,(H,40,48)(H,41,47)(H2,42,43,50);1,12,25-29,31H,2,13-24H2,3-10H3,(H,39,47)(H,40,46)(H2,41,42,49);22-27,29H,9-21H2,1-8H3,(H2,37,44)(H,38,45)(H2,39,40,47);21-26,28H,9-20H2,1-8H3,(H2,36,43)(H,37,44)(H2,38,39,46)/t26-,27-,28?,29+,30-,32+;25-,26-,27?,28+,29-,31+;23-,24-,25?,26+,27-,29+;22-,23-,24?,25+,26-,28+/m0000/s1
InChIKeyOCIWJFMKPMIKTG-FTTXCVQISA-N
MW2942.04 g/mol
LogP12.16
Rot. Bonds56

About (3S,3aS,6aS)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aS)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide (PubChem CID 159953024) has the molecular formula C148H250N24O28S4 and a molecular weight of 2942.04 g/mol. Its IUPAC name is (3S,3aS,6aS)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aS)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
PubChem CID159953024
Molecular FormulaC148H250N24O28S4
Molecular Weight2942.04 g/mol
Exact Mass2939.78
IUPAC Name(3S,3aS,6aS)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESC#CCCC(NC(=O)[C@@H]1[C@H]2CCC(C)(C)[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C1(C)CCCCC1)C(=O)C(=O)NCC=C.C=CCNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1[C@H]2CCC(C)(C)[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C1(C)CCCCC1.CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@H](CCC2(C)C)[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C1(C)CCCCC1)C(C)(C)C)S(C)(=O)=O.CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@H](CCC2(C)C)[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C1(C)CCCCC1)C(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C39H66N6O7S.C38H62N6O7S.C36H62N6O7S.C35H60N6O7S/c1-10-21-40-34(48)31(46)28(22-25-15-14-16-25)41-33(47)30-26-17-20-38(5,6)27(26)23-45(30)35(49)32(39(7)18-12-11-13-19-39)43-36(50)42-29(37(2,3)4)24-44(8)53(9,51)52;1-11-13-17-27(30(45)33(47)39-22-12-2)40-32(46)29-25-18-21-37(6,7)26(25)23-44(29)34(48)31(38(8)19-15-14-16-20-38)42-35(49)41-28(36(3,4)5)24-43(9)52(10,50)51;1-34(2,3)26(21-41(7)50(8,48)49)39-33(47)40-29(36(6)16-10-9-11-17-36)32(46)42-20-24-23(15-18-35(24,4)5)27(42)31(45)38-25(28(43)30(37)44)19-22-13-12-14-22;1-33(2,3)25(20-40(7)49(8,47)48)38-32(46)39-28(35(6)15-10-9-11-16-35)31(45)41-19-23-22(14-17-34(23,4)5)26(41)30(44)37-24(18-21-12-13-21)27(42)29(36)43/h10,25-30,32H,1,11-24H2,2-9H3,(H,40,48)(H,41,47)(H2,42,43,50);1,12,25-29,31H,2,13-24H2,3-10H3,(H,39,47)(H,40,46)(H2,41,42,49);22-27,29H,9-21H2,1-8H3,(H2,37,44)(H,38,45)(H2,39,40,47);21-26,28H,9-20H2,1-8H3,(H2,36,43)(H,37,44)(H2,38,39,46)/t26-,27-,28?,29+,30-,32+;25-,26-,27?,28+,29-,31+;23-,24-,25?,26+,27-,29+;22-,23-,24?,25+,26-,28+/m0000/s1
InChIKeyOCIWJFMKPMIKTG-FTTXCVQISA-N
XLogP12.16
TPSA724.34 Ų
H-Bond Donors16
H-Bond Acceptors28
Rotatable Bonds56
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002942.04
LogP ≤ 512.16
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S,3aS,6aS)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 59677867
(3S,3aS)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
CID 163562281
(3S,3aS,6aR)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 89163823
(3S,3aS,6aS)-N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide
CID 58793685
(3S,3aS,6aS)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
CID 59677861
(3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonylmethyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide
CID 143362326
(2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143104378
[(2S)-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-(cyclohexylmethyl)carbamate
CID 42637841
(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 159691977
(3S,3aS,6aS)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide
CID 11354777
(3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide
CID 59303297
[(2S)-2-[[(1S)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate
CID 58818472

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3S,3aS,6aS)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide (CID 159953024) is (3S,3aS,6aS)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3S,3aS,6aS)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3S,3aS,6aS)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide is C#CCCC(NC(=O)[C@@H]1[C@H]2CCC(C)(C)[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C1(C)CCCCC1)C(=O)C(=O)NCC=C.C=CCNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1[C@H]2CCC(C)(C)[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C1(C)CCCCC1.CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@H](CCC2(C)C)[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C1(C)CCCCC1)C(C)(C)C)S(C)(=O)=O.CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@H](CCC2(C)C)[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C1(C)CCCCC1)C(C)(C)C)S(C)(=O)=O.
What is the InChIKey of (3S,3aS,6aS)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is OCIWJFMKPMIKTG-FTTXCVQISA-N. The full InChI is InChI=1S/C39H66N6O7S.C38H62N6O7S.C36H62N6O7S.C35H60N6O7S/c1-10-21-40-34(48)31(46)28(22-25-15-14-16-25)41-33(47)30-26-17-20-38(5,6)27(26)23-45(30)35(49)32(39(7)18-12-11-13-19-39)43-36(50)42-29(37(2,3)4)24-44(8)53(9,51)52;1-11-13-17-27(30(45)33(47)39-22-12-2)40-32(46)29-25-18-21-37(6,7)26(25)23-44(29)34(48)31(38(8)19-15-14-16-20-38)42-35(49)41-28(36(3,4)5)24-43(9)52(10,50)51;1-34(2,3)26(21-41(7)50(8,48)49)39-33(47)40-29(36(6)16-10-9-11-17-36)32(46)42-20-24-23(15-18-35(24,4)5)27(42)31(45)38-25(28(43)30(37)44)19-22-13-12-14-22;1-33(2,3)25(20-40(7)49(8,47)48)38-32(46)39-28(35(6)15-10-9-11-16-35)31(45)41-19-23-22(14-17-34(23,4)5)26(41)30(44)37-24(18-21-12-13-21)27(42)29(36)43/h10,25-30,32H,1,11-24H2,2-9H3,(H,40,48)(H,41,47)(H2,42,43,50);1,12,25-29,31H,2,13-24H2,3-10H3,(H,39,47)(H,40,46)(H2,41,42,49);22-27,29H,9-21H2,1-8H3,(H2,37,44)(H,38,45)(H2,39,40,47);21-26,28H,9-20H2,1-8H3,(H2,36,43)(H,37,44)(H2,38,39,46)/t26-,27-,28?,29+,30-,32+;25-,26-,27?,28+,29-,31+;23-,24-,25?,26+,27-,29+;22-,23-,24?,25+,26-,28+/m0000/s1.
What are the key properties of (3S,3aS,6aS)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?
(3S,3aS,6aS)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 2942.04 g/mol, XLogP of 12.16, 56 rotatable bonds, 16 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 159953024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).