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

C27H39N5O5S — CID 139445210

About (2S,4R)-1-[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 139445210) has the molecular formula C27H39N5O5S and a molecular weight of 545.71 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-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-[3-(2-aminoethoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 139445210
• Molecular Formula: C27H39N5O5S
• Molecular Weight: 545.71 g/mol
• Exact Mass: 545.27
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-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)CCOCCN)C(C)(C)C)cc1
• InChI: InChI=1S/C27H39N5O5S/c1-17-23(38-16-30-17)19-7-5-18(6-8-19)14-29-25(35)21-13-20(33)15-32(21)26(36)24(27(2,3)4)31-22(34)9-11-37-12-10-28/h5-8,16,20-21,24,33H,9-15,28H2,1-4H3,(H,29,35)(H,31,34)/t20-,21+,24-/m1/s1
• InChIKey: MJNCYVYGHXQAHG-ZFGGDYGUSA-N
• XLogP: 1.59
• TPSA: 146.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-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-[3-(2-aminoethoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 139445210) is (2S,4R)-1-[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-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-[3-(2-aminoethoxy)propanoylamino]-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-[3-(2-aminoethoxy)propanoylamino]-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)CCOCCN)C(C)(C)C)cc1.

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

The InChIKey is MJNCYVYGHXQAHG-ZFGGDYGUSA-N. The full InChI is InChI=1S/C27H39N5O5S/c1-17-23(38-16-30-17)19-7-5-18(6-8-19)14-29-25(35)21-13-20(33)15-32(21)26(36)24(27(2,3)4)31-22(34)9-11-37-12-10-28/h5-8,16,20-21,24,33H,9-15,28H2,1-4H3,(H,29,35)(H,31,34)/t20-,21+,24-/m1/s1.

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

(2S,4R)-1-[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 545.71 g/mol, XLogP of 1.59, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139445210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).