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

C37H56N6O7S — CID 58771803

IUPAC(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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)C(C)(C)C)C(=O)C(=O)NCC=C
InChIInChI=1S/C37H56N6O7S/c1-10-12-20-27(30(44)33(46)38-21-11-2)39-32(45)29-26-19-15-16-24(26)22-43(29)34(47)31(37(6,7)8)41-35(48)40-28(36(3,4)5)23-42(9)51(49,50)25-17-13-14-18-25/h1,11,13-14,17,24,26-29,31H,2,12,15-16,18-23H2,3-9H3,(H,38,46)(H,39,45)(H2,40,41,48)/t24-,26-,27?,28+,29-,31+/m0/s1
InChIKeyVVWBQRWMOVFQCT-CIMGSDHCSA-N
MW728.96 g/mol
LogP2.62
Rot. Bonds15

About (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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]-3,3-dimethylbutanoyl]-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 58771803) has the molecular formula C37H56N6O7S and a molecular weight of 728.96 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]-3,3-dimethylbutanoyl]-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]-3,3-dimethylbutanoyl]-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 CID58771803
Molecular FormulaC37H56N6O7S
Molecular Weight728.96 g/mol
Exact Mass728.39
IUPAC Name(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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)C(C)(C)C)C(=O)C(=O)NCC=C
InChIInChI=1S/C37H56N6O7S/c1-10-12-20-27(30(44)33(46)38-21-11-2)39-32(45)29-26-19-15-16-24(26)22-43(29)34(47)31(37(6,7)8)41-35(48)40-28(36(3,4)5)23-42(9)51(49,50)25-17-13-14-18-25/h1,11,13-14,17,24,26-29,31H,2,12,15-16,18-23H2,3-9H3,(H,38,46)(H,39,45)(H2,40,41,48)/t24-,26-,27?,28+,29-,31+/m0/s1
InChIKeyVVWBQRWMOVFQCT-CIMGSDHCSA-N
XLogP2.62
TPSA174.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.96
LogP ≤ 52.62
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]-3,3-dimethylbutanoyl]-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]-3,3-dimethylbutanoyl]-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]-3,3-dimethylbutanoyl]-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 58771803) is (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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]-3,3-dimethylbutanoyl]-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]-3,3-dimethylbutanoyl]-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)C(C)(C)C)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]-3,3-dimethylbutanoyl]-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 VVWBQRWMOVFQCT-CIMGSDHCSA-N. The full InChI is InChI=1S/C37H56N6O7S/c1-10-12-20-27(30(44)33(46)38-21-11-2)39-32(45)29-26-19-15-16-24(26)22-43(29)34(47)31(37(6,7)8)41-35(48)40-28(36(3,4)5)23-42(9)51(49,50)25-17-13-14-18-25/h1,11,13-14,17,24,26-29,31H,2,12,15-16,18-23H2,3-9H3,(H,38,46)(H,39,45)(H2,40,41,48)/t24-,26-,27?,28+,29-,31+/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]-3,3-dimethylbutanoyl]-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]-3,3-dimethylbutanoyl]-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 728.96 g/mol, XLogP of 2.62, 15 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]-3,3-dimethylbutanoyl]-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 58771803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).