(2S,4R)-1-[(2S)-2-[[2-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C56H67ClFN9O7S — CID 156885128

About (2S,4R)-1-[(2S)-2-[[2-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 156885128) has the molecular formula C56H67ClFN9O7S and a molecular weight of 1064.73 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 156885128
• Molecular Formula: C56H67ClFN9O7S
• Molecular Weight: 1064.73 g/mol
• Exact Mass: 1063.46
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCC2CCN(C[C@@H](C)Oc3nc(N4CCNCC4)c4cc(Cl)c(-c5cc(O)cc6ccccc56)c(F)c4n3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C56H67ClFN9O7S/c1-32(74-55-63-49-43(52(64-55)66-21-17-59-18-22-66)26-44(57)47(48(49)58)42-24-39(68)23-38-9-7-8-10-41(38)42)27-65-19-15-35(16-20-65)29-73-30-46(70)62-51(56(4,5)6)54(72)67-28-40(69)25-45(67)53(71)61-33(2)36-11-13-37(14-12-36)50-34(3)60-31-75-50/h7-14,23-24,26,31-33,35,40,45,51,59,68-69H,15-22,25,27-30H2,1-6H3,(H,61,71)(H,62,70)/t32-,33+,40-,45+,51-/m1/s1
• InChIKey: RNCPOVAHRYPEEM-OLAUIDTDSA-N
• XLogP: 7.66
• TPSA: 194.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.73
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 156885128) is (2S,4R)-1-[(2S)-2-[[2-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCC2CCN(C[C@@H](C)Oc3nc(N4CCNCC4)c4cc(Cl)c(-c5cc(O)cc6ccccc56)c(F)c4n3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is RNCPOVAHRYPEEM-OLAUIDTDSA-N. The full InChI is InChI=1S/C56H67ClFN9O7S/c1-32(74-55-63-49-43(52(64-55)66-21-17-59-18-22-66)26-44(57)47(48(49)58)42-24-39(68)23-38-9-7-8-10-41(38)42)27-65-19-15-35(16-20-65)29-73-30-46(70)62-51(56(4,5)6)54(72)67-28-40(69)25-45(67)53(71)61-33(2)36-11-13-37(14-12-36)50-34(3)60-31-75-50/h7-14,23-24,26,31-33,35,40,45,51,59,68-69H,15-22,25,27-30H2,1-6H3,(H,61,71)(H,62,70)/t32-,33+,40-,45+,51-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1064.73 g/mol, XLogP of 7.66, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156885128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).