(2S,4R)-4-[[2-[(1R,3R)-3-[[(3S)-2-[[(2R)-1-tert-butyl-1-methylpiperidin-1-ium-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-prop-2-enoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

C43H68N5O6S+ — CID 175620193

About (2S,4R)-4-[[2-[(1R,3R)-3-[[(3S)-2-[[(2R)-1-tert-butyl-1-methylpiperidin-1-ium-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-prop-2-enoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-3-[[(3S)-2-[[(2R)-1-tert-butyl-1-methylpiperidin-1-ium-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-prop-2-enoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 175620193) has the molecular formula C43H68N5O6S+ and a molecular weight of 783.11 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-3-[[(3S)-2-[[(2R)-1-tert-butyl-1-methylpiperidin-1-ium-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-prop-2-enoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(1R,3R)-3-[[(3S)-2-[[(2R)-1-tert-butyl-1-methylpiperidin-1-ium-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-prop-2-enoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• PubChem CID: 175620193
• Molecular Formula: C43H68N5O6S+
• Molecular Weight: 783.11 g/mol
• Exact Mass: 782.49
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-3-[[(3S)-2-[[(2R)-1-tert-butyl-1-methylpiperidin-1-ium-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-prop-2-enoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• SMILES: C=CCO[C@H](C[C@H](C(C)C)N(C)C(=O)C(NC(=O)[C@H]1CCCC[N+]1(C)C(C)(C)C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1
• InChI: InChI=1S/C43H67N5O6S/c1-12-23-54-36(40-45-33(27-55-40)38(49)44-32(24-30(6)42(52)53)25-31-19-15-14-16-20-31)26-34(28(3)4)47(10)41(51)37(29(5)13-2)46-39(50)35-21-17-18-22-48(35,11)43(7,8)9/h12,14-16,19-20,27-30,32,34-37H,1,13,17-18,21-26H2,2-11H3,(H2-,44,46,49,50,52,53)/p+1/t29-,30-,32+,34+,35+,36+,37?,48?/m0/s1
• InChIKey: CZKZGKHFRIJAOD-NLDRTLARSA-O
• XLogP: 7.04
• TPSA: 137.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.11
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-3-[[(3S)-2-[[(2R)-1-tert-butyl-1-methylpiperidin-1-ium-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-prop-2-enoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-3-[[(3S)-2-[[(2R)-1-tert-butyl-1-methylpiperidin-1-ium-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-prop-2-enoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 175620193) is (2S,4R)-4-[[2-[(1R,3R)-3-[[(3S)-2-[[(2R)-1-tert-butyl-1-methylpiperidin-1-ium-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-prop-2-enoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-3-[[(3S)-2-[[(2R)-1-tert-butyl-1-methylpiperidin-1-ium-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-prop-2-enoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-3-[[(3S)-2-[[(2R)-1-tert-butyl-1-methylpiperidin-1-ium-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-prop-2-enoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is C=CCO[C@H](C[C@H](C(C)C)N(C)C(=O)C(NC(=O)[C@H]1CCCC[N+]1(C)C(C)(C)C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1.

What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-3-[[(3S)-2-[[(2R)-1-tert-butyl-1-methylpiperidin-1-ium-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-prop-2-enoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The InChIKey is CZKZGKHFRIJAOD-NLDRTLARSA-O. The full InChI is InChI=1S/C43H67N5O6S/c1-12-23-54-36(40-45-33(27-55-40)38(49)44-32(24-30(6)42(52)53)25-31-19-15-14-16-20-31)26-34(28(3)4)47(10)41(51)37(29(5)13-2)46-39(50)35-21-17-18-22-48(35,11)43(7,8)9/h12,14-16,19-20,27-30,32,34-37H,1,13,17-18,21-26H2,2-11H3,(H2-,44,46,49,50,52,53)/p+1/t29-,30-,32+,34+,35+,36+,37?,48?/m0/s1.

What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-3-[[(3S)-2-[[(2R)-1-tert-butyl-1-methylpiperidin-1-ium-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-prop-2-enoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

(2S,4R)-4-[[2-[(1R,3R)-3-[[(3S)-2-[[(2R)-1-tert-butyl-1-methylpiperidin-1-ium-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-prop-2-enoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 783.11 g/mol, XLogP of 7.04, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[2-[(1R,3R)-3-[[(3S)-2-[[(2R)-1-tert-butyl-1-methylpiperidin-1-ium-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-prop-2-enoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 175620193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).