2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid

C35H58N4O8S — CID 162529835

About 2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid

2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 162529835) has the molecular formula C35H58N4O8S and a molecular weight of 694.94 g/mol. Its IUPAC name is 2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 162529835
• Molecular Formula: C35H58N4O8S
• Molecular Weight: 694.94 g/mol
• Exact Mass: 694.40
• IUPAC Name: 2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CCCCCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C35H58N4O8S/c1-10-12-13-15-18-38(27(22(3)4)20-28(46-24(6)40)31-36-25(21-48-31)33(43)44)32(42)29(23(5)11-2)37-30(41)26-17-14-16-19-39(26)34(45)47-35(7,8)9/h21-23,26-29H,10-20H2,1-9H3,(H,37,41)(H,43,44)/t23-,26+,27+,28+,29-/m0/s1
• InChIKey: NCOGWAKDDUGRDR-VOXFHEFUSA-N
• XLogP: 6.59
• TPSA: 155.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.94
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid (CID 162529835) is 2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid is CCCCCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)O)cs1)C(C)C.

What is the InChIKey of 2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is NCOGWAKDDUGRDR-VOXFHEFUSA-N. The full InChI is InChI=1S/C35H58N4O8S/c1-10-12-13-15-18-38(27(22(3)4)20-28(46-24(6)40)31-36-25(21-48-31)33(43)44)32(42)29(23(5)11-2)37-30(41)26-17-14-16-19-39(26)34(45)47-35(7,8)9/h21-23,26-29H,10-20H2,1-9H3,(H,37,41)(H,43,44)/t23-,26+,27+,28+,29-/m0/s1.

What are the key properties of 2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid?

2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 694.94 g/mol, XLogP of 6.59, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 162529835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).