(2S,4S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(thiophen-2-ylsulfonylamino)acetyl]amino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide

C37H57N5O7S2 — CID 143064066

About (2S,4S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(thiophen-2-ylsulfonylamino)acetyl]amino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide

(2S,4S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(thiophen-2-ylsulfonylamino)acetyl]amino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143064066) has the molecular formula C37H57N5O7S2 and a molecular weight of 748.03 g/mol. Its IUPAC name is (2S,4S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(thiophen-2-ylsulfonylamino)acetyl]amino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(thiophen-2-ylsulfonylamino)acetyl]amino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143064066
• Molecular Formula: C37H57N5O7S2
• Molecular Weight: 748.03 g/mol
• Exact Mass: 747.37
• IUPAC Name: (2S,4S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(thiophen-2-ylsulfonylamino)acetyl]amino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)[C@@H](NS(=O)(=O)c1cccs1)C1(C)CCCCC1)C(C)(C)C
• InChI: InChI=1S/C37H57N5O7S2/c1-8-18-38-33(45)29(43)26(20-24-14-15-24)39-32(44)27-21-25(23(2)3)22-42(27)35(47)31(36(4,5)6)40-34(46)30(37(7)16-10-9-11-17-37)41-51(48,49)28-13-12-19-50-28/h8,12-13,19,23-27,30-31,41H,1,9-11,14-18,20-22H2,2-7H3,(H,38,45)(H,39,44)(H,40,46)/t25-,26?,27+,30-,31-/m1/s1
• InChIKey: UIKVCDPTCBDFDX-BMOIYLOYSA-N
• XLogP: 3.93
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.03
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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,4S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(thiophen-2-ylsulfonylamino)acetyl]amino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(thiophen-2-ylsulfonylamino)acetyl]amino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide (CID 143064066) is (2S,4S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(thiophen-2-ylsulfonylamino)acetyl]amino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(thiophen-2-ylsulfonylamino)acetyl]amino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(thiophen-2-ylsulfonylamino)acetyl]amino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)[C@@H](NS(=O)(=O)c1cccs1)C1(C)CCCCC1)C(C)(C)C.

What is the InChIKey of (2S,4S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(thiophen-2-ylsulfonylamino)acetyl]amino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is UIKVCDPTCBDFDX-BMOIYLOYSA-N. The full InChI is InChI=1S/C37H57N5O7S2/c1-8-18-38-33(45)29(43)26(20-24-14-15-24)39-32(44)27-21-25(23(2)3)22-42(27)35(47)31(36(4,5)6)40-34(46)30(37(7)16-10-9-11-17-37)41-51(48,49)28-13-12-19-50-28/h8,12-13,19,23-27,30-31,41H,1,9-11,14-18,20-22H2,2-7H3,(H,38,45)(H,39,44)(H,40,46)/t25-,26?,27+,30-,31-/m1/s1.

What are the key properties of (2S,4S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(thiophen-2-ylsulfonylamino)acetyl]amino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide?

(2S,4S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(thiophen-2-ylsulfonylamino)acetyl]amino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 748.03 g/mol, XLogP of 3.93, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(thiophen-2-ylsulfonylamino)acetyl]amino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143064066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).