(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-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

C40H60N6O7S — CID 58771766

IUPAC(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-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
SMILESC#CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)C1=CC=CC1)C(C)(C)C)C1(C)CCCCC1)C(=O)C(=O)NCC=C
InChIInChI=1S/C40H60N6O7S/c1-8-10-21-30(33(47)36(49)41-24-9-2)42-35(48)32-29-20-16-17-27(29)25-46(32)37(50)34(40(6)22-14-11-15-23-40)44-38(51)43-31(39(3,4)5)26-45(7)54(52,53)28-18-12-13-19-28/h1,9,12-13,18,27,29-32,34H,2,10-11,14-17,19-26H2,3-7H3,(H,41,49)(H,42,48)(H2,43,44,51)/t27-,29-,30?,31+,32-,34+/m0/s1
InChIKeyAZBQCCATULXVDZ-NWOVYDBASA-N
MW769.02 g/mol
LogP3.54
Rot. Bonds16

About (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-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

(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-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 (PubChem CID 58771766) has the molecular formula C40H60N6O7S and a molecular weight of 769.02 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-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.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-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
PubChem CID58771766
Molecular FormulaC40H60N6O7S
Molecular Weight769.02 g/mol
Exact Mass768.42
IUPAC Name(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-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
SMILESC#CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)C1=CC=CC1)C(C)(C)C)C1(C)CCCCC1)C(=O)C(=O)NCC=C
InChIInChI=1S/C40H60N6O7S/c1-8-10-21-30(33(47)36(49)41-24-9-2)42-35(48)32-29-20-16-17-27(29)25-46(32)37(50)34(40(6)22-14-11-15-23-40)44-38(51)43-31(39(3,4)5)26-45(7)54(52,53)28-18-12-13-19-28/h1,9,12-13,18,27,29-32,34H,2,10-11,14-17,19-26H2,3-7H3,(H,41,49)(H,42,48)(H2,43,44,51)/t27-,29-,30?,31+,32-,34+/m0/s1
InChIKeyAZBQCCATULXVDZ-NWOVYDBASA-N
XLogP3.54
TPSA174.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500769.02
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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,6aR)-2-[(2S)-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-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?
The IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-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 58771766) is (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-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.
What is the SMILES notation for (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-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?
The canonical SMILES for (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-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 is C#CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)C1=CC=CC1)C(C)(C)C)C1(C)CCCCC1)C(=O)C(=O)NCC=C.
What is the InChIKey of (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-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?
The InChIKey is AZBQCCATULXVDZ-NWOVYDBASA-N. The full InChI is InChI=1S/C40H60N6O7S/c1-8-10-21-30(33(47)36(49)41-24-9-2)42-35(48)32-29-20-16-17-27(29)25-46(32)37(50)34(40(6)22-14-11-15-23-40)44-38(51)43-31(39(3,4)5)26-45(7)54(52,53)28-18-12-13-19-28/h1,9,12-13,18,27,29-32,34H,2,10-11,14-17,19-26H2,3-7H3,(H,41,49)(H,42,48)(H2,43,44,51)/t27-,29-,30?,31+,32-,34+/m0/s1.
What are the key properties of (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-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?
(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-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 has a molecular weight of 769.02 g/mol, XLogP of 3.54, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-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 is sourced from PubChem (CID 58771766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).