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

C30H43N5O5S — CID 77232230

About (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]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-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 77232230) has the molecular formula C30H43N5O5S and a molecular weight of 585.77 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]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-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 77232230
• Molecular Formula: C30H43N5O5S
• Molecular Weight: 585.77 g/mol
• Exact Mass: 585.30
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
• InChI: InChI=1S/C30H43N5O5S/c1-17(2)12-23(33-19(4)36)27(38)34-26(30(5,6)7)29(40)35-15-22(37)13-24(35)28(39)31-14-20-8-10-21(11-9-20)25-18(3)32-16-41-25/h8-11,16-17,22-24,26,37H,12-15H2,1-7H3,(H,31,39)(H,33,36)(H,34,38)/t22-,23+,24+,26-/m1/s1
• InChIKey: PHMXBPXKHLNRTM-DDRRAVBJSA-N
• XLogP: 2.78
• TPSA: 140.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.77
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]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-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 77232230) is (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]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-[[(2S)-2-acetamido-4-methylpentanoyl]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-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.

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

The InChIKey is PHMXBPXKHLNRTM-DDRRAVBJSA-N. The full InChI is InChI=1S/C30H43N5O5S/c1-17(2)12-23(33-19(4)36)27(38)34-26(30(5,6)7)29(40)35-15-22(37)13-24(35)28(39)31-14-20-8-10-21(11-9-20)25-18(3)32-16-41-25/h8-11,16-17,22-24,26,37H,12-15H2,1-7H3,(H,31,39)(H,33,36)(H,34,38)/t22-,23+,24+,26-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]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-[[(2S)-2-acetamido-4-methylpentanoyl]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 585.77 g/mol, XLogP of 2.78, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]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 77232230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).