cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-2-ethenyl-1-[ethoxy(pyridin-2-ylmethyl)phosphoryl]cyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C46H60N7O8PS — CID 91520465

About cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-2-ethenyl-1-[ethoxy(pyridin-2-ylmethyl)phosphoryl]cyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-2-ethenyl-1-[ethoxy(pyridin-2-ylmethyl)phosphoryl]cyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 91520465) has the molecular formula C46H60N7O8PS and a molecular weight of 902.07 g/mol. Its IUPAC name is cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-2-ethenyl-1-[ethoxy(pyridin-2-ylmethyl)phosphoryl]cyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-2-ethenyl-1-[ethoxy(pyridin-2-ylmethyl)phosphoryl]cyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 91520465
• Molecular Formula: C46H60N7O8PS
• Molecular Weight: 902.07 g/mol
• Exact Mass: 901.40
• IUPAC Name: cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-2-ethenyl-1-[ethoxy(pyridin-2-ylmethyl)phosphoryl]cyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• 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](NC(=O)OC1CCCC1)C(C)(C)C)[P@](=O)(Cc1ccccn1)OCC
• InChI: InChI=1S/C46H60N7O8PS/c1-9-29-24-46(29,62(57,59-10-2)26-30-15-13-14-20-47-30)52-41(54)38-22-33(25-53(38)42(55)40(45(5,6)7)51-44(56)61-31-16-11-12-17-31)60-39-23-36(37-27-63-43(50-37)48-28(3)4)49-35-21-32(58-8)18-19-34(35)39/h9,13-15,18-21,23,27-29,31,33,38,40H,1,10-12,16-17,22,24-26H2,2-8H3,(H,48,50)(H,51,56)(H,52,54)/t29-,33-,38+,40-,46+,62+/m1/s1
• InChIKey: YFIOEPLVSGDVNK-ZRPPOUKESA-N
• XLogP: 8.55
• TPSA: 183.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.07
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-2-ethenyl-1-[ethoxy(pyridin-2-ylmethyl)phosphoryl]cyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-2-ethenyl-1-[ethoxy(pyridin-2-ylmethyl)phosphoryl]cyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 91520465) is cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-2-ethenyl-1-[ethoxy(pyridin-2-ylmethyl)phosphoryl]cyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-2-ethenyl-1-[ethoxy(pyridin-2-ylmethyl)phosphoryl]cyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-2-ethenyl-1-[ethoxy(pyridin-2-ylmethyl)phosphoryl]cyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate 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](NC(=O)OC1CCCC1)C(C)(C)C)[P@](=O)(Cc1ccccn1)OCC.

What is the InChIKey of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-2-ethenyl-1-[ethoxy(pyridin-2-ylmethyl)phosphoryl]cyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YFIOEPLVSGDVNK-ZRPPOUKESA-N. The full InChI is InChI=1S/C46H60N7O8PS/c1-9-29-24-46(29,62(57,59-10-2)26-30-15-13-14-20-47-30)52-41(54)38-22-33(25-53(38)42(55)40(45(5,6)7)51-44(56)61-31-16-11-12-17-31)60-39-23-36(37-27-63-43(50-37)48-28(3)4)49-35-21-32(58-8)18-19-34(35)39/h9,13-15,18-21,23,27-29,31,33,38,40H,1,10-12,16-17,22,24-26H2,2-8H3,(H,48,50)(H,51,56)(H,52,54)/t29-,33-,38+,40-,46+,62+/m1/s1.

What are the key properties of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-2-ethenyl-1-[ethoxy(pyridin-2-ylmethyl)phosphoryl]cyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-2-ethenyl-1-[ethoxy(pyridin-2-ylmethyl)phosphoryl]cyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 902.07 g/mol, XLogP of 8.55, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-2-ethenyl-1-[ethoxy(pyridin-2-ylmethyl)phosphoryl]cyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91520465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).