4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-hydroxyphenyl)-2,2-dimethylpentanoic acid

C44H70N6O8S — CID 175173765

About 4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-hydroxyphenyl)-2,2-dimethylpentanoic acid

4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-hydroxyphenyl)-2,2-dimethylpentanoic acid (PubChem CID 175173765) has the molecular formula C44H70N6O8S and a molecular weight of 843.14 g/mol. Its IUPAC name is 4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-hydroxyphenyl)-2,2-dimethylpentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-hydroxyphenyl)-2,2-dimethylpentanoic acid
• PubChem CID: 175173765
• Molecular Formula: C44H70N6O8S
• Molecular Weight: 843.14 g/mol
• Exact Mass: 842.50
• IUPAC Name: 4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-hydroxyphenyl)-2,2-dimethylpentanoic acid
• SMILES: CCCCCCN(C(=O)[C@@H](NC(=O)C1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NC(Cc2ccc(N)c(O)c2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C44H70N6O8S/c1-10-12-13-15-21-50(42(55)38(28(5)11-2)48-40(54)34-17-14-16-20-49(34)9)35(27(3)4)24-37(58-29(6)51)41-47-33(26-59-41)39(53)46-31(25-44(7,8)43(56)57)22-30-18-19-32(45)36(52)23-30/h18-19,23,26-28,31,34-35,37-38,52H,10-17,20-22,24-25,45H2,1-9H3,(H,46,53)(H,48,54)(H,56,57)/t28-,31?,34?,35+,37+,38-/m0/s1
• InChIKey: ZKBVEMLSXKIRIT-WYXHESPQSA-N
• XLogP: 6.72
• TPSA: 204.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.14
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-hydroxyphenyl)-2,2-dimethylpentanoic acid?

The IUPAC name of 4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-hydroxyphenyl)-2,2-dimethylpentanoic acid (CID 175173765) is 4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-hydroxyphenyl)-2,2-dimethylpentanoic acid.

What is the SMILES notation for 4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-hydroxyphenyl)-2,2-dimethylpentanoic acid?

The canonical SMILES for 4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-hydroxyphenyl)-2,2-dimethylpentanoic acid is CCCCCCN(C(=O)[C@@H](NC(=O)C1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NC(Cc2ccc(N)c(O)c2)CC(C)(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of 4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-hydroxyphenyl)-2,2-dimethylpentanoic acid?

The InChIKey is ZKBVEMLSXKIRIT-WYXHESPQSA-N. The full InChI is InChI=1S/C44H70N6O8S/c1-10-12-13-15-21-50(42(55)38(28(5)11-2)48-40(54)34-17-14-16-20-49(34)9)35(27(3)4)24-37(58-29(6)51)41-47-33(26-59-41)39(53)46-31(25-44(7,8)43(56)57)22-30-18-19-32(45)36(52)23-30/h18-19,23,26-28,31,34-35,37-38,52H,10-17,20-22,24-25,45H2,1-9H3,(H,46,53)(H,48,54)(H,56,57)/t28-,31?,34?,35+,37+,38-/m0/s1.

What are the key properties of 4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-hydroxyphenyl)-2,2-dimethylpentanoic acid?

4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-hydroxyphenyl)-2,2-dimethylpentanoic acid has a molecular weight of 843.14 g/mol, XLogP of 6.72, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-hydroxyphenyl)-2,2-dimethylpentanoic acid is sourced from PubChem (CID 175173765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).