(2S,4S)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide

C41H61N5O6S — CID 143315057

About (2S,4S)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide

(2S,4S)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143315057) has the molecular formula C41H61N5O6S and a molecular weight of 752.03 g/mol. Its IUPAC name is (2S,4S)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143315057
• Molecular Formula: C41H61N5O6S
• Molecular Weight: 752.03 g/mol
• Exact Mass: 751.43
• IUPAC Name: (2S,4S)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(C)[C@@H]1C[C@@H](C(=O)NC(CC2CCC2)C(=O)C(=O)NC2CC2)N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cccs2)C2CCCCC2)C2(C)CCCCC2)C1
• InChI: InChI=1S/C41H61N5O6S/c1-25(2)28-23-31(36(48)43-30(22-26-12-10-13-26)34(47)39(51)42-29-17-18-29)46(24-28)40(52)35(41(3)19-8-5-9-20-41)45-38(50)33(27-14-6-4-7-15-27)44-37(49)32-16-11-21-53-32/h11,16,21,25-31,33,35H,4-10,12-15,17-20,22-24H2,1-3H3,(H,42,51)(H,43,48)(H,44,49)(H,45,50)/t28-,30?,31+,33+,35-/m1/s1
• InChIKey: OCIMVUAWMNQQBE-VAIAAWIMSA-N
• XLogP: 5.28
• TPSA: 153.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.03
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide (CID 143315057) is (2S,4S)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide is CC(C)[C@@H]1C[C@@H](C(=O)NC(CC2CCC2)C(=O)C(=O)NC2CC2)N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cccs2)C2CCCCC2)C2(C)CCCCC2)C1.

What is the InChIKey of (2S,4S)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is OCIMVUAWMNQQBE-VAIAAWIMSA-N. The full InChI is InChI=1S/C41H61N5O6S/c1-25(2)28-23-31(36(48)43-30(22-26-12-10-13-26)34(47)39(51)42-29-17-18-29)46(24-28)40(52)35(41(3)19-8-5-9-20-41)45-38(50)33(27-14-6-4-7-15-27)44-37(49)32-16-11-21-53-32/h11,16,21,25-31,33,35H,4-10,12-15,17-20,22-24H2,1-3H3,(H,42,51)(H,43,48)(H,44,49)(H,45,50)/t28-,30?,31+,33+,35-/m1/s1.

What are the key properties of (2S,4S)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide?

(2S,4S)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 752.03 g/mol, XLogP of 5.28, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143315057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).