(2S,3R)-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[ethyl(ethylsulfonyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-ethenylpyrrolidine-2-carboxamide

C39H60N6O7S — CID 143104236

About (2S,3R)-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[ethyl(ethylsulfonyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-ethenylpyrrolidine-2-carboxamide

(2S,3R)-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[ethyl(ethylsulfonyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-ethenylpyrrolidine-2-carboxamide (PubChem CID 143104236) has the molecular formula C39H60N6O7S and a molecular weight of 757.01 g/mol. Its IUPAC name is (2S,3R)-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[ethyl(ethylsulfonyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-ethenylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[ethyl(ethylsulfonyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-ethenylpyrrolidine-2-carboxamide
• PubChem CID: 143104236
• Molecular Formula: C39H60N6O7S
• Molecular Weight: 757.01 g/mol
• Exact Mass: 756.42
• IUPAC Name: (2S,3R)-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[ethyl(ethylsulfonyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-ethenylpyrrolidine-2-carboxamide
• SMILES: C=C[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H](CN(CC)S(=O)(=O)CC)C(C)(C)C)C2Cc3ccccc3C2)[C@@H]1C(=O)NC(CCCC)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C39H60N6O7S/c1-8-12-17-30(34(46)36(48)40-29-18-19-29)41-35(47)33-25(9-2)20-21-45(33)37(49)32(28-22-26-15-13-14-16-27(26)23-28)43-38(50)42-31(39(5,6)7)24-44(10-3)53(51,52)11-4/h9,13-16,25,28-33H,2,8,10-12,17-24H2,1,3-7H3,(H,40,48)(H,41,47)(H2,42,43,50)/t25-,30?,31+,32-,33-/m0/s1
• InChIKey: XTELIEPSGPFFMQ-PYOJDRLASA-N
• XLogP: 3.08
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	757.01
LogP ≤ 5	3.08
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'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[ethyl(ethylsulfonyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-ethenylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[ethyl(ethylsulfonyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-ethenylpyrrolidine-2-carboxamide (CID 143104236) is (2S,3R)-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[ethyl(ethylsulfonyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-ethenylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[ethyl(ethylsulfonyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-ethenylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[ethyl(ethylsulfonyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-ethenylpyrrolidine-2-carboxamide is C=C[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H](CN(CC)S(=O)(=O)CC)C(C)(C)C)C2Cc3ccccc3C2)[C@@H]1C(=O)NC(CCCC)C(=O)C(=O)NC1CC1.

What is the InChIKey of (2S,3R)-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[ethyl(ethylsulfonyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-ethenylpyrrolidine-2-carboxamide?

The InChIKey is XTELIEPSGPFFMQ-PYOJDRLASA-N. The full InChI is InChI=1S/C39H60N6O7S/c1-8-12-17-30(34(46)36(48)40-29-18-19-29)41-35(47)33-25(9-2)20-21-45(33)37(49)32(28-22-26-15-13-14-16-27(26)23-28)43-38(50)42-31(39(5,6)7)24-44(10-3)53(51,52)11-4/h9,13-16,25,28-33H,2,8,10-12,17-24H2,1,3-7H3,(H,40,48)(H,41,47)(H2,42,43,50)/t25-,30?,31+,32-,33-/m0/s1.

What are the key properties of (2S,3R)-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[ethyl(ethylsulfonyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-ethenylpyrrolidine-2-carboxamide?

(2S,3R)-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[ethyl(ethylsulfonyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-ethenylpyrrolidine-2-carboxamide has a molecular weight of 757.01 g/mol, XLogP of 3.08, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[ethyl(ethylsulfonyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-ethenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143104236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).