(2S,3R)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

C39H63N7O7S — CID 143104579

About (2S,3R)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143104579) has the molecular formula C39H63N7O7S and a molecular weight of 774.04 g/mol. Its IUPAC name is (2S,3R)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-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-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143104579
• Molecular Formula: C39H63N7O7S
• Molecular Weight: 774.04 g/mol
• Exact Mass: 773.45
• IUPAC Name: (2S,3R)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-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)N(C)C)C(C)(C)C)C1Cc2ccccc2C1
• InChI: InChI=1S/C39H63N7O7S/c1-11-13-18-30(34(47)36(49)40-20-12-2)41-35(48)33-29(25(3)4)19-21-46(33)37(50)32(28-22-26-16-14-15-17-27(26)23-28)43-38(51)42-31(39(5,6)7)24-45(10)54(52,53)44(8)9/h12,14-17,25,28-33H,2,11,13,18-24H2,1,3-10H3,(H,40,49)(H,41,48)(H2,42,43,51)/t29-,30?,31-,32+,33+/m1/s1
• InChIKey: MCNMZWHFHBWINH-IPTNVUIUSA-N
• XLogP: 2.64
• TPSA: 177.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	774.04
LogP ≤ 5	2.64
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-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-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-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 143104579) is (2S,3R)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-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-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-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-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-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)N(C)C)C(C)(C)C)C1Cc2ccccc2C1.

What is the InChIKey of (2S,3R)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is MCNMZWHFHBWINH-IPTNVUIUSA-N. The full InChI is InChI=1S/C39H63N7O7S/c1-11-13-18-30(34(47)36(49)40-20-12-2)41-35(48)33-29(25(3)4)19-21-46(33)37(50)32(28-22-26-16-14-15-17-27(26)23-28)43-38(51)42-31(39(5,6)7)24-45(10)54(52,53)44(8)9/h12,14-17,25,28-33H,2,11,13,18-24H2,1,3-10H3,(H,40,49)(H,41,48)(H2,42,43,51)/t29-,30?,31-,32+,33+/m1/s1.

What are the key properties of (2S,3R)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 774.04 g/mol, XLogP of 2.64, 18 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-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143104579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).