(2S,3R)-1-[(2S)-2-[[1-[[benzenesulfonyl(methyl)amino]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

C39H62N6O7S — CID 143104231

About (2S,3R)-1-[(2S)-2-[[1-[[benzenesulfonyl(methyl)amino]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-1-[(2S)-2-[[1-[[benzenesulfonyl(methyl)amino]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143104231) has the molecular formula C39H62N6O7S and a molecular weight of 759.03 g/mol. Its IUPAC name is (2S,3R)-1-[(2S)-2-[[1-[[benzenesulfonyl(methyl)amino]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-1-[(2S)-2-[[1-[[benzenesulfonyl(methyl)amino]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143104231
• Molecular Formula: C39H62N6O7S
• Molecular Weight: 759.03 g/mol
• Exact Mass: 758.44
• IUPAC Name: (2S,3R)-1-[(2S)-2-[[1-[[benzenesulfonyl(methyl)amino]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)NC1(CN(C)S(=O)(=O)c2ccccc2)CCCCC1)C(C)(C)C
• InChI: InChI=1S/C39H62N6O7S/c1-9-11-20-30(32(46)35(48)40-24-10-2)41-34(47)31-29(27(3)4)21-25-45(31)36(49)33(38(5,6)7)42-37(50)43-39(22-16-13-17-23-39)26-44(8)53(51,52)28-18-14-12-15-19-28/h10,12,14-15,18-19,27,29-31,33H,2,9,11,13,16-17,20-26H2,1,3-8H3,(H,40,48)(H,41,47)(H2,42,43,50)/t29-,30?,31+,33-/m1/s1
• InChIKey: RHBNJIMHYHWXIF-RIQOPTPDSA-N
• XLogP: 4.14
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	759.03
LogP ≤ 5	4.14
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)-1-[(2S)-2-[[1-[[benzenesulfonyl(methyl)amino]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-1-[(2S)-2-[[1-[[benzenesulfonyl(methyl)amino]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 143104231) is (2S,3R)-1-[(2S)-2-[[1-[[benzenesulfonyl(methyl)amino]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-1-[(2S)-2-[[1-[[benzenesulfonyl(methyl)amino]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-1-[(2S)-2-[[1-[[benzenesulfonyl(methyl)amino]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)NC1(CN(C)S(=O)(=O)c2ccccc2)CCCCC1)C(C)(C)C.

What is the InChIKey of (2S,3R)-1-[(2S)-2-[[1-[[benzenesulfonyl(methyl)amino]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is RHBNJIMHYHWXIF-RIQOPTPDSA-N. The full InChI is InChI=1S/C39H62N6O7S/c1-9-11-20-30(32(46)35(48)40-24-10-2)41-34(47)31-29(27(3)4)21-25-45(31)36(49)33(38(5,6)7)42-37(50)43-39(22-16-13-17-23-39)26-44(8)53(51,52)28-18-14-12-15-19-28/h10,12,14-15,18-19,27,29-31,33H,2,9,11,13,16-17,20-26H2,1,3-8H3,(H,40,48)(H,41,47)(H2,42,43,50)/t29-,30?,31+,33-/m1/s1.

What are the key properties of (2S,3R)-1-[(2S)-2-[[1-[[benzenesulfonyl(methyl)amino]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-1-[(2S)-2-[[1-[[benzenesulfonyl(methyl)amino]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 759.03 g/mol, XLogP of 4.14, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-1-[(2S)-2-[[1-[[benzenesulfonyl(methyl)amino]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143104231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).