(2S,4R)-1-[(2S)-2-[9-[4-[[(1S)-1-(4-bromothiophen-2-yl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxynonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C47H60BrN7O6S2 — CID 170679775

About (2S,4R)-1-[(2S)-2-[9-[4-[[(1S)-1-(4-bromothiophen-2-yl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxynonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[9-[4-[[(1S)-1-(4-bromothiophen-2-yl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxynonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170679775) has the molecular formula C47H60BrN7O6S2 and a molecular weight of 963.08 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[9-[4-[[(1S)-1-(4-bromothiophen-2-yl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxynonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[9-[4-[[(1S)-1-(4-bromothiophen-2-yl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxynonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 170679775
• Molecular Formula: C47H60BrN7O6S2
• Molecular Weight: 963.08 g/mol
• Exact Mass: 961.32
• IUPAC Name: (2S,4R)-1-[(2S)-2-[9-[4-[[(1S)-1-(4-bromothiophen-2-yl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxynonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: COc1cc2c(N[C@@H](C)c3cc(Br)cs3)nc(C)nc2cc1OCCCCCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
• InChI: InChI=1S/C47H60BrN7O6S2/c1-28(40-20-33(48)26-62-40)51-44-35-22-38(60-7)39(23-36(35)52-30(3)53-44)61-19-13-11-9-8-10-12-14-41(57)54-43(47(4,5)6)46(59)55-25-34(56)21-37(55)45(58)49-24-31-15-17-32(18-16-31)42-29(2)50-27-63-42/h15-18,20,22-23,26-28,34,37,43,56H,8-14,19,21,24-25H2,1-7H3,(H,49,58)(H,54,57)(H,51,52,53)/t28-,34+,37-,43+/m0/s1
• InChIKey: QQAVWOAHWASJRN-KCULYJNHSA-N
• XLogP: 9.29
• TPSA: 167.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.08
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[[(1S)-1-(4-bromothiophen-2-yl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxynonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[9-[4-[[(1S)-1-(4-bromothiophen-2-yl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxynonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 170679775) is (2S,4R)-1-[(2S)-2-[9-[4-[[(1S)-1-(4-bromothiophen-2-yl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxynonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[9-[4-[[(1S)-1-(4-bromothiophen-2-yl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxynonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[9-[4-[[(1S)-1-(4-bromothiophen-2-yl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxynonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is COc1cc2c(N[C@@H](C)c3cc(Br)cs3)nc(C)nc2cc1OCCCCCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[9-[4-[[(1S)-1-(4-bromothiophen-2-yl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxynonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is QQAVWOAHWASJRN-KCULYJNHSA-N. The full InChI is InChI=1S/C47H60BrN7O6S2/c1-28(40-20-33(48)26-62-40)51-44-35-22-38(60-7)39(23-36(35)52-30(3)53-44)61-19-13-11-9-8-10-12-14-41(57)54-43(47(4,5)6)46(59)55-25-34(56)21-37(55)45(58)49-24-31-15-17-32(18-16-31)42-29(2)50-27-63-42/h15-18,20,22-23,26-28,34,37,43,56H,8-14,19,21,24-25H2,1-7H3,(H,49,58)(H,54,57)(H,51,52,53)/t28-,34+,37-,43+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[9-[4-[[(1S)-1-(4-bromothiophen-2-yl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxynonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[9-[4-[[(1S)-1-(4-bromothiophen-2-yl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxynonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 963.08 g/mol, XLogP of 9.29, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[9-[4-[[(1S)-1-(4-bromothiophen-2-yl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxynonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170679775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).