(2S,4R)-1-[(2S)-2-[9-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]nonanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide

C59H72F2N8O5S — CID 177223806

About (2S,4R)-1-[(2S)-2-[9-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]nonanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[9-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]nonanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide (PubChem CID 177223806) has the molecular formula C59H72F2N8O5S and a molecular weight of 1043.34 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[9-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]nonanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[9-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]nonanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide
• PubChem CID: 177223806
• Molecular Formula: C59H72F2N8O5S
• Molecular Weight: 1043.34 g/mol
• Exact Mass: 1042.53
• IUPAC Name: (2S,4R)-1-[(2S)-2-[9-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]nonanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(N2CCCc3cc(-c4cnn(CCCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](C)C[C@H]5C(=O)NC5(c6ccc(-c7scnc7C)cc6)CC5)C(C)(C)C)c4)c(C(F)F)cc32)c2cc(C)c(=O)n(C)c2c1
• InChI: InChI=1S/C59H72F2N8O5S/c1-36-26-50(55(71)65-59(22-23-59)42-20-18-39(19-21-42)52-38(3)62-35-75-52)69(33-36)57(73)53(58(4,5)6)64-51(70)17-13-11-9-10-12-14-24-67-34-41(32-63-67)44-28-40-16-15-25-68(47(40)31-45(44)54(60)61)49-30-43(74-8)29-48-46(49)27-37(2)56(72)66(48)7/h18-21,27-32,34-36,50,53-54H,9-17,22-26,33H2,1-8H3,(H,64,70)(H,65,71)/t36-,50+,53-/m1/s1
• InChIKey: QRBUMNHOHZSHMY-RTDCEVDKSA-N
• XLogP: 11.48
• TPSA: 143.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.34
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[9-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]nonanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[9-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]nonanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide (CID 177223806) is (2S,4R)-1-[(2S)-2-[9-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]nonanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[9-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]nonanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[9-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]nonanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide is COc1cc(N2CCCc3cc(-c4cnn(CCCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](C)C[C@H]5C(=O)NC5(c6ccc(-c7scnc7C)cc6)CC5)C(C)(C)C)c4)c(C(F)F)cc32)c2cc(C)c(=O)n(C)c2c1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[9-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]nonanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide?

The InChIKey is QRBUMNHOHZSHMY-RTDCEVDKSA-N. The full InChI is InChI=1S/C59H72F2N8O5S/c1-36-26-50(55(71)65-59(22-23-59)42-20-18-39(19-21-42)52-38(3)62-35-75-52)69(33-36)57(73)53(58(4,5)6)64-51(70)17-13-11-9-10-12-14-24-67-34-41(32-63-67)44-28-40-16-15-25-68(47(40)31-45(44)54(60)61)49-30-43(74-8)29-48-46(49)27-37(2)56(72)66(48)7/h18-21,27-32,34-36,50,53-54H,9-17,22-26,33H2,1-8H3,(H,64,70)(H,65,71)/t36-,50+,53-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[9-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]nonanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[9-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]nonanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide has a molecular weight of 1043.34 g/mol, XLogP of 11.48, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[9-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]nonanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177223806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).