(2S,4R)-5-[4-(6-aminohexanoyloxy)phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid

C48H77N5O8S — CID 158497310

About (2S,4R)-5-[4-(6-aminohexanoyloxy)phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid

(2S,4R)-5-[4-(6-aminohexanoyloxy)phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid (PubChem CID 158497310) has the molecular formula C48H77N5O8S and a molecular weight of 884.24 g/mol. Its IUPAC name is (2S,4R)-5-[4-(6-aminohexanoyloxy)phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-5-[4-(6-aminohexanoyloxy)phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
• PubChem CID: 158497310
• Molecular Formula: C48H77N5O8S
• Molecular Weight: 884.24 g/mol
• Exact Mass: 883.55
• IUPAC Name: (2S,4R)-5-[4-(6-aminohexanoyloxy)phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
• SMILES: CCCO[C@H](C[C@H](C(C)C)N(CCC)C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccc(OC(=O)CCCCCN)cc2)C[C@H](C)C(=O)O)cs1
• InChI: InChI=1S/C48H77N5O8S/c1-9-24-53(47(57)38(33(6)11-3)29-42(54)40-17-14-16-25-52(40)8)41(32(4)5)30-43(60-26-10-2)46-51-39(31-62-46)45(56)50-36(27-34(7)48(58)59)28-35-19-21-37(22-20-35)61-44(55)18-13-12-15-23-49/h19-22,31-34,36,38,40-41,43H,9-18,23-30,49H2,1-8H3,(H,50,56)(H,58,59)/t33-,34-,36+,38-,40+,41+,43+/m0/s1
• InChIKey: DAIAWPGBCKOTJF-SCECWJQJSA-N
• XLogP: 8.25
• TPSA: 181.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.24
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5-[4-(6-aminohexanoyloxy)phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?

The IUPAC name of (2S,4R)-5-[4-(6-aminohexanoyloxy)phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid (CID 158497310) is (2S,4R)-5-[4-(6-aminohexanoyloxy)phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid.

What is the SMILES notation for (2S,4R)-5-[4-(6-aminohexanoyloxy)phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?

The canonical SMILES for (2S,4R)-5-[4-(6-aminohexanoyloxy)phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid is CCCO[C@H](C[C@H](C(C)C)N(CCC)C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccc(OC(=O)CCCCCN)cc2)C[C@H](C)C(=O)O)cs1.

What is the InChIKey of (2S,4R)-5-[4-(6-aminohexanoyloxy)phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?

The InChIKey is DAIAWPGBCKOTJF-SCECWJQJSA-N. The full InChI is InChI=1S/C48H77N5O8S/c1-9-24-53(47(57)38(33(6)11-3)29-42(54)40-17-14-16-25-52(40)8)41(32(4)5)30-43(60-26-10-2)46-51-39(31-62-46)45(56)50-36(27-34(7)48(58)59)28-35-19-21-37(22-20-35)61-44(55)18-13-12-15-23-49/h19-22,31-34,36,38,40-41,43H,9-18,23-30,49H2,1-8H3,(H,50,56)(H,58,59)/t33-,34-,36+,38-,40+,41+,43+/m0/s1.

What are the key properties of (2S,4R)-5-[4-(6-aminohexanoyloxy)phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?

(2S,4R)-5-[4-(6-aminohexanoyloxy)phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid has a molecular weight of 884.24 g/mol, XLogP of 8.25, 29 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-5-[4-(6-aminohexanoyloxy)phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 158497310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).