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

C39H58N6O7S — CID 58771824

About (3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]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-cyclohexyl-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]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 58771824) has the molecular formula C39H58N6O7S and a molecular weight of 755.00 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]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-cyclohexyl-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]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: 58771824
• Molecular Formula: C39H58N6O7S
• Molecular Weight: 755.00 g/mol
• Exact Mass: 754.41
• IUPAC Name: (3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]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
• SMILES: 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)C1CCCCC1)C(=O)C(=O)NCC=C
• InChI: InChI=1S/C39H58N6O7S/c1-7-9-22-30(34(46)36(48)40-23-8-2)41-35(47)33-29-21-15-18-27(29)24-45(33)37(49)32(26-16-11-10-12-17-26)43-38(50)42-31(39(3,4)5)25-44(6)53(51,52)28-19-13-14-20-28/h1,8,13-14,19,26-27,29-33H,2,9-12,15-18,20-25H2,3-6H3,(H,40,48)(H,41,47)(H2,42,43,50)/t27-,29-,30?,31+,32-,33-/m0/s1
• InChIKey: UMLPWAPGRMJKBH-QMJWAYFNSA-N
• XLogP: 3.15
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	755.00
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]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-cyclohexyl-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]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 58771824) is (3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]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-cyclohexyl-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]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-cyclohexyl-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]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)C1CCCCC1)C(=O)C(=O)NCC=C.

What is the InChIKey of (3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]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 UMLPWAPGRMJKBH-QMJWAYFNSA-N. The full InChI is InChI=1S/C39H58N6O7S/c1-7-9-22-30(34(46)36(48)40-23-8-2)41-35(47)33-29-21-15-18-27(29)24-45(33)37(49)32(26-16-11-10-12-17-26)43-38(50)42-31(39(3,4)5)25-44(6)53(51,52)28-19-13-14-20-28/h1,8,13-14,19,26-27,29-33H,2,9-12,15-18,20-25H2,3-6H3,(H,40,48)(H,41,47)(H2,42,43,50)/t27-,29-,30?,31+,32-,33-/m0/s1.

What are the key properties of (3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]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-cyclohexyl-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]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 755.00 g/mol, XLogP of 3.15, 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-cyclohexyl-2-[[(2S)-1-[cyclopenta-1,3-dien-1-ylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]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 58771824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).