(2S,4R)-1-[2-[[4-[4-(2-aminoethyl)piperazin-1-yl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C35H47N7O4S — CID 138693998

About (2S,4R)-1-[2-[[4-[4-(2-aminoethyl)piperazin-1-yl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[[4-[4-(2-aminoethyl)piperazin-1-yl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 138693998) has the molecular formula C35H47N7O4S and a molecular weight of 661.87 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[4-[4-(2-aminoethyl)piperazin-1-yl]benzoyl]amino]-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-[2-[[4-[4-(2-aminoethyl)piperazin-1-yl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 138693998
• Molecular Formula: C35H47N7O4S
• Molecular Weight: 661.87 g/mol
• Exact Mass: 661.34
• IUPAC Name: (2S,4R)-1-[2-[[4-[4-(2-aminoethyl)piperazin-1-yl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)c2ccc(N3CCN(CCN)CC3)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C35H47N7O4S/c1-23-30(47-22-38-23)25-7-5-24(6-8-25)20-37-33(45)29-19-28(43)21-42(29)34(46)31(35(2,3)4)39-32(44)26-9-11-27(12-10-26)41-17-15-40(14-13-36)16-18-41/h5-12,22,28-29,31,43H,13-21,36H2,1-4H3,(H,37,45)(H,39,44)/t28-,29+,31?/m1/s1
• InChIKey: BMBXPQFQPFLMGR-TUPFJZFKSA-N
• XLogP: 2.62
• TPSA: 144.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.87
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[[4-[4-(2-aminoethyl)piperazin-1-yl]benzoyl]amino]-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-[2-[[4-[4-(2-aminoethyl)piperazin-1-yl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 138693998) is (2S,4R)-1-[2-[[4-[4-(2-aminoethyl)piperazin-1-yl]benzoyl]amino]-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-[2-[[4-[4-(2-aminoethyl)piperazin-1-yl]benzoyl]amino]-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-[2-[[4-[4-(2-aminoethyl)piperazin-1-yl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)c2ccc(N3CCN(CCN)CC3)cc2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[2-[[4-[4-(2-aminoethyl)piperazin-1-yl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is BMBXPQFQPFLMGR-TUPFJZFKSA-N. The full InChI is InChI=1S/C35H47N7O4S/c1-23-30(47-22-38-23)25-7-5-24(6-8-25)20-37-33(45)29-19-28(43)21-42(29)34(46)31(35(2,3)4)39-32(44)26-9-11-27(12-10-26)41-17-15-40(14-13-36)16-18-41/h5-12,22,28-29,31,43H,13-21,36H2,1-4H3,(H,37,45)(H,39,44)/t28-,29+,31?/m1/s1.

What are the key properties of (2S,4R)-1-[2-[[4-[4-(2-aminoethyl)piperazin-1-yl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[[4-[4-(2-aminoethyl)piperazin-1-yl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 661.87 g/mol, XLogP of 2.62, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[[4-[4-(2-aminoethyl)piperazin-1-yl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138693998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).