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

C28H41N5O5S — CID 175216148

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

(2S,4R)-1-[2-[3-(2-aminoethoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 175216148) has the molecular formula C28H41N5O5S and a molecular weight of 559.73 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-(2-aminoethoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-(2-aminoethoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 175216148
• Molecular Formula: C28H41N5O5S
• Molecular Weight: 559.73 g/mol
• Exact Mass: 559.28
• IUPAC Name: (2S,4R)-1-[2-[3-(2-aminoethoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCOCCN)C(C)(C)C)cc1
• InChI: InChI=1S/C28H41N5O5S/c1-17(19-6-8-20(9-7-19)24-18(2)30-16-39-24)31-26(36)22-14-21(34)15-33(22)27(37)25(28(3,4)5)32-23(35)10-12-38-13-11-29/h6-9,16-17,21-22,25,34H,10-15,29H2,1-5H3,(H,31,36)(H,32,35)/t17-,21+,22-,25?/m0/s1
• InChIKey: PVQNKXHFGWDCIB-MRQWGGIZSA-N
• XLogP: 2.15
• TPSA: 146.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.73
LogP ≤ 5	2.15
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-[2-[3-(2-aminoethoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-(2-aminoethoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 175216148) is (2S,4R)-1-[2-[3-(2-aminoethoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[2-[3-(2-aminoethoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCOCCN)C(C)(C)C)cc1.

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

The InChIKey is PVQNKXHFGWDCIB-MRQWGGIZSA-N. The full InChI is InChI=1S/C28H41N5O5S/c1-17(19-6-8-20(9-7-19)24-18(2)30-16-39-24)31-26(36)22-14-21(34)15-33(22)27(37)25(28(3,4)5)32-23(35)10-12-38-13-11-29/h6-9,16-17,21-22,25,34H,10-15,29H2,1-5H3,(H,31,36)(H,32,35)/t17-,21+,22-,25?/m0/s1.

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

(2S,4R)-1-[2-[3-(2-aminoethoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 559.73 g/mol, XLogP of 2.15, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-(2-aminoethoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175216148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).