(2S,4R)-1-[(2S)-2-[[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C36H48N6O6S — CID 155188625

About (2S,4R)-1-[(2S)-2-[[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155188625) has the molecular formula C36H48N6O6S and a molecular weight of 692.88 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]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-[(2S)-2-[[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 155188625
• Molecular Formula: C36H48N6O6S
• Molecular Weight: 692.88 g/mol
• Exact Mass: 692.34
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]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@@H](NC(=O)c2ccc(CO[C@H](C)[C@@H](N)CCC(N)=O)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C36H48N6O6S/c1-21-31(49-20-40-21)25-10-6-23(7-11-25)17-39-34(46)29-16-27(43)18-42(29)35(47)32(36(3,4)5)41-33(45)26-12-8-24(9-13-26)19-48-22(2)28(37)14-15-30(38)44/h6-13,20,22,27-29,32,43H,14-19,37H2,1-5H3,(H2,38,44)(H,39,46)(H,41,45)/t22-,27-,28+,29+,32-/m1/s1
• InChIKey: OQHDDKRTASQXDF-KBEVKFQUSA-N
• XLogP: 3.04
• TPSA: 189.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.88
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]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-[(2S)-2-[[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155188625) is (2S,4R)-1-[(2S)-2-[[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]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-[(2S)-2-[[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]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-[(2S)-2-[[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]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@@H](NC(=O)c2ccc(CO[C@H](C)[C@@H](N)CCC(N)=O)cc2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is OQHDDKRTASQXDF-KBEVKFQUSA-N. The full InChI is InChI=1S/C36H48N6O6S/c1-21-31(49-20-40-21)25-10-6-23(7-11-25)17-39-34(46)29-16-27(43)18-42(29)35(47)32(36(3,4)5)41-33(45)26-12-8-24(9-13-26)19-48-22(2)28(37)14-15-30(38)44/h6-13,20,22,27-29,32,43H,14-19,37H2,1-5H3,(H2,38,44)(H,39,46)(H,41,45)/t22-,27-,28+,29+,32-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]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 692.88 g/mol, XLogP of 3.04, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]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 155188625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).