(2S,4R)-1-[(2S)-3,3-dimethyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-[(1S,2S)-2-ethenyl-1-[(naphthalene-2-carbonylamino)carbamoyl]cyclopropyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide

C48H52N8O8S3 — CID 25130606

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-[(1S,2S)-2-ethenyl-1-[(naphthalene-2-carbonylamino)carbamoyl]cyclopropyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-[(1S,2S)-2-ethenyl-1-[(naphthalene-2-carbonylamino)carbamoyl]cyclopropyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide (PubChem CID 25130606) has the molecular formula C48H52N8O8S3 and a molecular weight of 965.19 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-[(1S,2S)-2-ethenyl-1-[(naphthalene-2-carbonylamino)carbamoyl]cyclopropyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-[(1S,2S)-2-ethenyl-1-[(naphthalene-2-carbonylamino)carbamoyl]cyclopropyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide
• PubChem CID: 25130606
• Molecular Formula: C48H52N8O8S3
• Molecular Weight: 965.19 g/mol
• Exact Mass: 964.31
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-[(1S,2S)-2-ethenyl-1-[(naphthalene-2-carbonylamino)carbamoyl]cyclopropyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NS(=O)(=O)c1cccs1)C(C)(C)C)C(=O)NNC(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C48H52N8O8S3/c1-8-31-24-48(31,45(60)54-53-42(57)30-16-15-28-12-9-10-13-29(28)20-30)52-43(58)38-22-33(25-56(38)44(59)41(47(4,5)6)55-67(61,62)40-14-11-19-65-40)64-39-23-36(37-26-66-46(51-37)49-27(2)3)50-35-21-32(63-7)17-18-34(35)39/h8-21,23,26-27,31,33,38,41,55H,1,22,24-25H2,2-7H3,(H,49,51)(H,52,58)(H,53,57)(H,54,60)/t31-,33-,38+,41-,48+/m1/s1
• InChIKey: YHHWTCHHKACUQU-IXTRMVIYSA-N
• XLogP: 6.67
• TPSA: 210.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.19
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-[(1S,2S)-2-ethenyl-1-[(naphthalene-2-carbonylamino)carbamoyl]cyclopropyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-[(1S,2S)-2-ethenyl-1-[(naphthalene-2-carbonylamino)carbamoyl]cyclopropyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide (CID 25130606) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-[(1S,2S)-2-ethenyl-1-[(naphthalene-2-carbonylamino)carbamoyl]cyclopropyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-[(1S,2S)-2-ethenyl-1-[(naphthalene-2-carbonylamino)carbamoyl]cyclopropyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-[(1S,2S)-2-ethenyl-1-[(naphthalene-2-carbonylamino)carbamoyl]cyclopropyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide is C=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NS(=O)(=O)c1cccs1)C(C)(C)C)C(=O)NNC(=O)c1ccc2ccccc2c1.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-[(1S,2S)-2-ethenyl-1-[(naphthalene-2-carbonylamino)carbamoyl]cyclopropyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The InChIKey is YHHWTCHHKACUQU-IXTRMVIYSA-N. The full InChI is InChI=1S/C48H52N8O8S3/c1-8-31-24-48(31,45(60)54-53-42(57)30-16-15-28-12-9-10-13-29(28)20-30)52-43(58)38-22-33(25-56(38)44(59)41(47(4,5)6)55-67(61,62)40-14-11-19-65-40)64-39-23-36(37-26-66-46(51-37)49-27(2)3)50-35-21-32(63-7)17-18-34(35)39/h8-21,23,26-27,31,33,38,41,55H,1,22,24-25H2,2-7H3,(H,49,51)(H,52,58)(H,53,57)(H,54,60)/t31-,33-,38+,41-,48+/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-[(1S,2S)-2-ethenyl-1-[(naphthalene-2-carbonylamino)carbamoyl]cyclopropyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-[(1S,2S)-2-ethenyl-1-[(naphthalene-2-carbonylamino)carbamoyl]cyclopropyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide has a molecular weight of 965.19 g/mol, XLogP of 6.67, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-[(1S,2S)-2-ethenyl-1-[(naphthalene-2-carbonylamino)carbamoyl]cyclopropyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 25130606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).