(2S,4R)-1-[(2S)-2-[[2-[1-[[[4-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]benzoyl]amino]methyl]cyclohexyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C53H60Cl2N8O6S — CID 171820709

About (2S,4R)-1-[(2S)-2-[[2-[1-[[[4-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]benzoyl]amino]methyl]cyclohexyl]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-[[[4-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]benzoyl]amino]methyl]cyclohexyl]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 171820709) has the molecular formula C53H60Cl2N8O6S and a molecular weight of 1008.09 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[1-[[[4-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]benzoyl]amino]methyl]cyclohexyl]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-[[[4-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]benzoyl]amino]methyl]cyclohexyl]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: 171820709
• Molecular Formula: C53H60Cl2N8O6S
• Molecular Weight: 1008.09 g/mol
• Exact Mass: 1006.37
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[1-[[[4-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]benzoyl]amino]methyl]cyclohexyl]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)CC2(CNC(=O)c3ccc(-c4n[nH]c5ccc(O[C@H](C)c6c(Cl)cncc6Cl)cc45)cc3)CCCCC2)C(C)(C)C)cc1
• InChI: InChI=1S/C53H60Cl2N8O6S/c1-30(33-10-14-35(15-11-33)47-31(2)58-29-70-47)59-50(67)43-22-37(64)27-63(43)51(68)48(52(4,5)6)60-44(65)24-53(20-8-7-9-21-53)28-57-49(66)36-16-12-34(13-17-36)46-39-23-38(18-19-42(39)61-62-46)69-32(3)45-40(54)25-56-26-41(45)55/h10-19,23,25-26,29-30,32,37,43,48,64H,7-9,20-22,24,27-28H2,1-6H3,(H,57,66)(H,59,67)(H,60,65)(H,61,62)/t30-,32+,37+,43-,48+/m0/s1
• InChIKey: CLPDTYXOBGSDAO-YONKGURASA-N
• XLogP: 9.94
• TPSA: 191.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.09
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[1-[[[4-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]benzoyl]amino]methyl]cyclohexyl]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-[[[4-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]benzoyl]amino]methyl]cyclohexyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 171820709) is (2S,4R)-1-[(2S)-2-[[2-[1-[[[4-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]benzoyl]amino]methyl]cyclohexyl]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-[[[4-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]benzoyl]amino]methyl]cyclohexyl]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-[[[4-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]benzoyl]amino]methyl]cyclohexyl]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)CC2(CNC(=O)c3ccc(-c4n[nH]c5ccc(O[C@H](C)c6c(Cl)cncc6Cl)cc45)cc3)CCCCC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[1-[[[4-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]benzoyl]amino]methyl]cyclohexyl]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 CLPDTYXOBGSDAO-YONKGURASA-N. The full InChI is InChI=1S/C53H60Cl2N8O6S/c1-30(33-10-14-35(15-11-33)47-31(2)58-29-70-47)59-50(67)43-22-37(64)27-63(43)51(68)48(52(4,5)6)60-44(65)24-53(20-8-7-9-21-53)28-57-49(66)36-16-12-34(13-17-36)46-39-23-38(18-19-42(39)61-62-46)69-32(3)45-40(54)25-56-26-41(45)55/h10-19,23,25-26,29-30,32,37,43,48,64H,7-9,20-22,24,27-28H2,1-6H3,(H,57,66)(H,59,67)(H,60,65)(H,61,62)/t30-,32+,37+,43-,48+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[1-[[[4-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]benzoyl]amino]methyl]cyclohexyl]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-[[[4-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]benzoyl]amino]methyl]cyclohexyl]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 1008.09 g/mol, XLogP of 9.94, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[1-[[[4-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]benzoyl]amino]methyl]cyclohexyl]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 171820709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).