(2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[2-(prop-2-enylcarbamoyl)hept-1-en-3-yl]pyrrolidine-2-carboxamide

C38H59N5O5S — CID 143314716

About (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[2-(prop-2-enylcarbamoyl)hept-1-en-3-yl]pyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[2-(prop-2-enylcarbamoyl)hept-1-en-3-yl]pyrrolidine-2-carboxamide (PubChem CID 143314716) has the molecular formula C38H59N5O5S and a molecular weight of 697.99 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[2-(prop-2-enylcarbamoyl)hept-1-en-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[2-(prop-2-enylcarbamoyl)hept-1-en-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 143314716
• Molecular Formula: C38H59N5O5S
• Molecular Weight: 697.99 g/mol
• Exact Mass: 697.42
• IUPAC Name: (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[2-(prop-2-enylcarbamoyl)hept-1-en-3-yl]pyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=C)C(CCCC)NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cccs1)C1CCCCC1)C(C)(C)C
• InChI: InChI=1S/C38H59N5O5S/c1-9-11-18-28(25(5)33(44)39-20-10-2)40-34(45)29-22-27(24(3)4)23-43(29)37(48)32(38(6,7)8)42-36(47)31(26-16-13-12-14-17-26)41-35(46)30-19-15-21-49-30/h10,15,19,21,24,26-29,31-32H,2,5,9,11-14,16-18,20,22-23H2,1,3-4,6-8H3,(H,39,44)(H,40,45)(H,41,46)(H,42,47)/t27-,28?,29+,31+,32-/m1/s1
• InChIKey: LCHAWCNGZXRTDA-UKLKYJHFSA-N
• XLogP: 5.36
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.99
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[2-(prop-2-enylcarbamoyl)hept-1-en-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[2-(prop-2-enylcarbamoyl)hept-1-en-3-yl]pyrrolidine-2-carboxamide (CID 143314716) is (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[2-(prop-2-enylcarbamoyl)hept-1-en-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[2-(prop-2-enylcarbamoyl)hept-1-en-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[2-(prop-2-enylcarbamoyl)hept-1-en-3-yl]pyrrolidine-2-carboxamide is C=CCNC(=O)C(=C)C(CCCC)NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cccs1)C1CCCCC1)C(C)(C)C.

What is the InChIKey of (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[2-(prop-2-enylcarbamoyl)hept-1-en-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is LCHAWCNGZXRTDA-UKLKYJHFSA-N. The full InChI is InChI=1S/C38H59N5O5S/c1-9-11-18-28(25(5)33(44)39-20-10-2)40-34(45)29-22-27(24(3)4)23-43(29)37(48)32(38(6,7)8)42-36(47)31(26-16-13-12-14-17-26)41-35(46)30-19-15-21-49-30/h10,15,19,21,24,26-29,31-32H,2,5,9,11-14,16-18,20,22-23H2,1,3-4,6-8H3,(H,39,44)(H,40,45)(H,41,46)(H,42,47)/t27-,28?,29+,31+,32-/m1/s1.

What are the key properties of (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[2-(prop-2-enylcarbamoyl)hept-1-en-3-yl]pyrrolidine-2-carboxamide?

(2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[2-(prop-2-enylcarbamoyl)hept-1-en-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 697.99 g/mol, XLogP of 5.36, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[2-(prop-2-enylcarbamoyl)hept-1-en-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143314716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).