(2S,4R)-4-[[2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(propylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid

C46H74N6O8S — CID 158006565

About (2S,4R)-4-[[2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(propylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(propylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid (PubChem CID 158006565) has the molecular formula C46H74N6O8S and a molecular weight of 871.20 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(propylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(propylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid
• PubChem CID: 158006565
• Molecular Formula: C46H74N6O8S
• Molecular Weight: 871.20 g/mol
• Exact Mass: 870.53
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(propylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid
• SMILES: CCCCCCON(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(=O)NCCC)c1nc(C(=O)N[C@@H](Cc2ccc(C)cc2)C[C@H](C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C46H74N6O8S/c1-10-13-14-17-25-59-52(44(55)40(32(7)12-3)50-42(54)37-18-15-16-24-51(37)9)38(30(4)5)28-39(60-46(58)47-23-11-2)43-49-36(29-61-43)41(53)48-35(26-33(8)45(56)57)27-34-21-19-31(6)20-22-34/h19-22,29-30,32-33,35,37-40H,10-18,23-28H2,1-9H3,(H,47,58)(H,48,53)(H,50,54)(H,56,57)/t32-,33-,35+,37+,38+,39+,40-/m0/s1
• InChIKey: GMWUPTGKGBBZCY-HKLOAXBBSA-N
• XLogP: 7.85
• TPSA: 179.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.20
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(propylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid?

The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(propylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid (CID 158006565) is (2S,4R)-4-[[2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(propylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid.

What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(propylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid?

The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(propylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid is CCCCCCON(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(=O)NCCC)c1nc(C(=O)N[C@@H](Cc2ccc(C)cc2)C[C@H](C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(propylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid?

The InChIKey is GMWUPTGKGBBZCY-HKLOAXBBSA-N. The full InChI is InChI=1S/C46H74N6O8S/c1-10-13-14-17-25-59-52(44(55)40(32(7)12-3)50-42(54)37-18-15-16-24-51(37)9)38(30(4)5)28-39(60-46(58)47-23-11-2)43-49-36(29-61-43)41(53)48-35(26-33(8)45(56)57)27-34-21-19-31(6)20-22-34/h19-22,29-30,32-33,35,37-40H,10-18,23-28H2,1-9H3,(H,47,58)(H,48,53)(H,50,54)(H,56,57)/t32-,33-,35+,37+,38+,39+,40-/m0/s1.

What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(propylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid?

(2S,4R)-4-[[2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(propylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid has a molecular weight of 871.20 g/mol, XLogP of 7.85, 26 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(propylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid is sourced from PubChem (CID 158006565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).