(2S,3R)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide

C39H57N5O6S — CID 143352494

About (2S,3R)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide

(2S,3R)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide (PubChem CID 143352494) has the molecular formula C39H57N5O6S and a molecular weight of 723.98 g/mol. Its IUPAC name is (2S,3R)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide
• PubChem CID: 143352494
• Molecular Formula: C39H57N5O6S
• Molecular Weight: 723.98 g/mol
• Exact Mass: 723.40
• IUPAC Name: (2S,3R)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1[C@@H](C=C(C)C)CCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cccs1)C1CCCCC1)C(C)(C)C
• InChI: InChI=1S/C39H57N5O6S/c1-7-19-40-37(49)32(45)28(23-25-13-11-14-25)41-36(48)31-27(22-24(2)3)18-20-44(31)38(50)33(39(4,5)6)43-35(47)30(26-15-9-8-10-16-26)42-34(46)29-17-12-21-51-29/h7,12,17,21-22,25-28,30-31,33H,1,8-11,13-16,18-20,23H2,2-6H3,(H,40,49)(H,41,48)(H,42,46)(H,43,47)/t27-,28?,30+,31+,33-/m1/s1
• InChIKey: WJRFXDDPOKOUER-YZWWVZNVSA-N
• XLogP: 4.69
• TPSA: 153.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	723.98
LogP ≤ 5	4.69
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-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide (CID 143352494) is (2S,3R)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1[C@@H](C=C(C)C)CCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cccs1)C1CCCCC1)C(C)(C)C.

What is the InChIKey of (2S,3R)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide?

The InChIKey is WJRFXDDPOKOUER-YZWWVZNVSA-N. The full InChI is InChI=1S/C39H57N5O6S/c1-7-19-40-37(49)32(45)28(23-25-13-11-14-25)41-36(48)31-27(22-24(2)3)18-20-44(31)38(50)33(39(4,5)6)43-35(47)30(26-15-9-8-10-16-26)42-34(46)29-17-12-21-51-29/h7,12,17,21-22,25-28,30-31,33H,1,8-11,13-16,18-20,23H2,2-6H3,(H,40,49)(H,41,48)(H,42,46)(H,43,47)/t27-,28?,30+,31+,33-/m1/s1.

What are the key properties of (2S,3R)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide?

(2S,3R)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide has a molecular weight of 723.98 g/mol, XLogP of 4.69, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-(2-methylprop-1-enyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143352494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).