N-[4-[(2S,4R)-4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-methylpiperidin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide

C47H57N9O7S — CID 162669079

About N-[4-[(2S,4R)-4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-methylpiperidin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide

N-[4-[(2S,4R)-4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-methylpiperidin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (PubChem CID 162669079) has the molecular formula C47H57N9O7S and a molecular weight of 892.10 g/mol. Its IUPAC name is N-[4-[(2S,4R)-4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-methylpiperidin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2S,4R)-4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-methylpiperidin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
• PubChem CID: 162669079
• Molecular Formula: C47H57N9O7S
• Molecular Weight: 892.10 g/mol
• Exact Mass: 891.41
• IUPAC Name: N-[4-[(2S,4R)-4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-methylpiperidin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
• SMILES: COc1cc(N2CC[C@@H](OCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)C[C@@H]2C)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1
• InChI: InChI=1S/C47H57N9O7S/c1-27-21-34(18-20-55(27)32-15-16-37(40(22-32)62-7)52-44(59)38-10-8-9-35(51-38)36-17-19-49-54-36)63-25-41(58)53-43(47(4,5)6)46(61)56-24-33(57)23-39(56)45(60)50-28(2)30-11-13-31(14-12-30)42-29(3)48-26-64-42/h8-17,19,22,26-28,33-34,39,43,57H,18,20-21,23-25H2,1-7H3,(H,49,54)(H,50,60)(H,52,59)(H,53,58)/t27-,28-,33+,34+,39-,43+/m0/s1
• InChIKey: ITIRIVDRAPMHII-LHJQLXEHSA-N
• XLogP: 5.91
• TPSA: 204.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.10
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,4R)-4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-methylpiperidin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?

The IUPAC name of N-[4-[(2S,4R)-4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-methylpiperidin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (CID 162669079) is N-[4-[(2S,4R)-4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-methylpiperidin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide.

What is the SMILES notation for N-[4-[(2S,4R)-4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-methylpiperidin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?

The canonical SMILES for N-[4-[(2S,4R)-4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-methylpiperidin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide is COc1cc(N2CC[C@@H](OCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)C[C@@H]2C)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1.

What is the InChIKey of N-[4-[(2S,4R)-4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-methylpiperidin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?

The InChIKey is ITIRIVDRAPMHII-LHJQLXEHSA-N. The full InChI is InChI=1S/C47H57N9O7S/c1-27-21-34(18-20-55(27)32-15-16-37(40(22-32)62-7)52-44(59)38-10-8-9-35(51-38)36-17-19-49-54-36)63-25-41(58)53-43(47(4,5)6)46(61)56-24-33(57)23-39(56)45(60)50-28(2)30-11-13-31(14-12-30)42-29(3)48-26-64-42/h8-17,19,22,26-28,33-34,39,43,57H,18,20-21,23-25H2,1-7H3,(H,49,54)(H,50,60)(H,52,59)(H,53,58)/t27-,28-,33+,34+,39-,43+/m0/s1.

What are the key properties of N-[4-[(2S,4R)-4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-methylpiperidin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?

N-[4-[(2S,4R)-4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-methylpiperidin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide has a molecular weight of 892.10 g/mol, XLogP of 5.91, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2S,4R)-4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-methylpiperidin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide is sourced from PubChem (CID 162669079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).