(2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(4-methylphenyl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

C39H64N6O7S — CID 147713093

About (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(4-methylphenyl)sulfonylamino]butan-2-yl]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-[[(2S)-3,3-dimethyl-1-[methyl-(4-methylphenyl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 147713093) has the molecular formula C39H64N6O7S and a molecular weight of 761.04 g/mol. Its IUPAC name is (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(4-methylphenyl)sulfonylamino]butan-2-yl]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-[[(2S)-3,3-dimethyl-1-[methyl-(4-methylphenyl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 147713093
• Molecular Formula: C39H64N6O7S
• Molecular Weight: 761.04 g/mol
• Exact Mass: 760.46
• IUPAC Name: (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(4-methylphenyl)sulfonylamino]butan-2-yl]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)N[C@H](CN(C)S(=O)(=O)c1ccc(C)cc1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C39H64N6O7S/c1-13-15-16-29(32(46)35(48)40-22-14-2)41-34(47)31-28(25(3)4)21-23-45(31)36(49)33(39(9,10)11)43-37(50)42-30(38(6,7)8)24-44(12)53(51,52)27-19-17-26(5)18-20-27/h14,17-20,25,28-31,33H,2,13,15-16,21-24H2,1,3-12H3,(H,40,48)(H,41,47)(H2,42,43,50)/t28-,29?,30-,31+,33-/m1/s1
• InChIKey: GVCDNYKAYXHIES-YETZIIHQSA-N
• XLogP: 4.16
• 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	761.04
LogP ≤ 5	4.16
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-[[(2S)-3,3-dimethyl-1-[methyl-(4-methylphenyl)sulfonylamino]butan-2-yl]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-[[(2S)-3,3-dimethyl-1-[methyl-(4-methylphenyl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 147713093) is (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(4-methylphenyl)sulfonylamino]butan-2-yl]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-[[(2S)-3,3-dimethyl-1-[methyl-(4-methylphenyl)sulfonylamino]butan-2-yl]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-[[(2S)-3,3-dimethyl-1-[methyl-(4-methylphenyl)sulfonylamino]butan-2-yl]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)N[C@H](CN(C)S(=O)(=O)c1ccc(C)cc1)C(C)(C)C)C(C)(C)C.

What is the InChIKey of (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(4-methylphenyl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is GVCDNYKAYXHIES-YETZIIHQSA-N. The full InChI is InChI=1S/C39H64N6O7S/c1-13-15-16-29(32(46)35(48)40-22-14-2)41-34(47)31-28(25(3)4)21-23-45(31)36(49)33(39(9,10)11)43-37(50)42-30(38(6,7)8)24-44(12)53(51,52)27-19-17-26(5)18-20-27/h14,17-20,25,28-31,33H,2,13,15-16,21-24H2,1,3-12H3,(H,40,48)(H,41,47)(H2,42,43,50)/t28-,29?,30-,31+,33-/m1/s1.

What are the key properties of (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(4-methylphenyl)sulfonylamino]butan-2-yl]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-[[(2S)-3,3-dimethyl-1-[methyl-(4-methylphenyl)sulfonylamino]butan-2-yl]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 761.04 g/mol, XLogP of 4.16, 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-[[(2S)-3,3-dimethyl-1-[methyl-(4-methylphenyl)sulfonylamino]butan-2-yl]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 147713093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).