(2S)-1-[(2S)-2-[[2-[[4-[4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]carbamoyl]phenoxy]benzoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C51H52ClN9O6S — CID 167094151

About (2S)-1-[(2S)-2-[[2-[[4-[4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]carbamoyl]phenoxy]benzoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[2-[[4-[4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]carbamoyl]phenoxy]benzoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 167094151) has the molecular formula C51H52ClN9O6S and a molecular weight of 954.55 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[2-[[4-[4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]carbamoyl]phenoxy]benzoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[2-[[4-[4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]carbamoyl]phenoxy]benzoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 167094151
• Molecular Formula: C51H52ClN9O6S
• Molecular Weight: 954.55 g/mol
• Exact Mass: 953.34
• IUPAC Name: (2S)-1-[(2S)-2-[[2-[[4-[4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]carbamoyl]phenoxy]benzoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CNC(=O)c2ccc(Oc3ccc(C(=O)N[C@@H](C)Cn4ccc(-c5ccc(C#N)c(Cl)c5)n4)cc3)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C51H52ClN9O6S/c1-31(29-60-24-22-42(59-60)37-12-13-38(26-53)41(52)25-37)57-48(64)36-16-20-40(21-17-36)67-39-18-14-35(15-19-39)47(63)55-28-44(62)58-46(51(3,4)5)50(66)61-23-6-7-43(61)49(65)54-27-33-8-10-34(11-9-33)45-32(2)56-30-68-45/h8-22,24-25,30-31,43,46H,6-7,23,27-29H2,1-5H3,(H,54,65)(H,55,63)(H,57,64)(H,58,62)/t31-,43-,46+/m0/s1
• InChIKey: MLOWSCMWYOQQDQ-DATJDJFESA-N
• XLogP: 7.69
• TPSA: 200.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.55
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[2-[[4-[4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]carbamoyl]phenoxy]benzoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[2-[[4-[4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]carbamoyl]phenoxy]benzoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 167094151) is (2S)-1-[(2S)-2-[[2-[[4-[4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]carbamoyl]phenoxy]benzoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[2-[[4-[4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]carbamoyl]phenoxy]benzoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[2-[[4-[4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]carbamoyl]phenoxy]benzoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CNC(=O)c2ccc(Oc3ccc(C(=O)N[C@@H](C)Cn4ccc(-c5ccc(C#N)c(Cl)c5)n4)cc3)cc2)C(C)(C)C)cc1.

What is the InChIKey of (2S)-1-[(2S)-2-[[2-[[4-[4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]carbamoyl]phenoxy]benzoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is MLOWSCMWYOQQDQ-DATJDJFESA-N. The full InChI is InChI=1S/C51H52ClN9O6S/c1-31(29-60-24-22-42(59-60)37-12-13-38(26-53)41(52)25-37)57-48(64)36-16-20-40(21-17-36)67-39-18-14-35(15-19-39)47(63)55-28-44(62)58-46(51(3,4)5)50(66)61-23-6-7-43(61)49(65)54-27-33-8-10-34(11-9-33)45-32(2)56-30-68-45/h8-22,24-25,30-31,43,46H,6-7,23,27-29H2,1-5H3,(H,54,65)(H,55,63)(H,57,64)(H,58,62)/t31-,43-,46+/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[2-[[4-[4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]carbamoyl]phenoxy]benzoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[2-[[4-[4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]carbamoyl]phenoxy]benzoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 954.55 g/mol, XLogP of 7.69, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[2-[[4-[4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]carbamoyl]phenoxy]benzoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167094151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).