2-[(1R)-1-acetamido-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpent-3-enyl]-1,3-thiazole-4-carboxylic acid

C31H51N5O5S — CID 162529950

About 2-[(1R)-1-acetamido-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpent-3-enyl]-1,3-thiazole-4-carboxylic acid

2-[(1R)-1-acetamido-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpent-3-enyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 162529950) has the molecular formula C31H51N5O5S and a molecular weight of 605.85 g/mol. Its IUPAC name is 2-[(1R)-1-acetamido-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpent-3-enyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1R)-1-acetamido-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpent-3-enyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 162529950
• Molecular Formula: C31H51N5O5S
• Molecular Weight: 605.85 g/mol
• Exact Mass: 605.36
• IUPAC Name: 2-[(1R)-1-acetamido-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpent-3-enyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CCCCCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)C(C[C@@H](NC(C)=O)c1nc(C(=O)O)cs1)=C(C)C
• InChI: InChI=1S/C31H51N5O5S/c1-8-10-11-13-17-36(30(39)27(21(5)9-2)34-28(38)25-15-12-14-16-35(25)7)26(20(3)4)18-23(32-22(6)37)29-33-24(19-42-29)31(40)41/h19,21,23,25,27H,8-18H2,1-7H3,(H,32,37)(H,34,38)(H,40,41)/t21-,23+,25+,27-/m0/s1
• InChIKey: HFLRBVOERYJVRV-BBVYRSAVSA-N
• XLogP: 5.13
• TPSA: 131.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.85
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-acetamido-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpent-3-enyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[(1R)-1-acetamido-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpent-3-enyl]-1,3-thiazole-4-carboxylic acid (CID 162529950) is 2-[(1R)-1-acetamido-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpent-3-enyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[(1R)-1-acetamido-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpent-3-enyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[(1R)-1-acetamido-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpent-3-enyl]-1,3-thiazole-4-carboxylic acid is CCCCCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)C(C[C@@H](NC(C)=O)c1nc(C(=O)O)cs1)=C(C)C.

What is the InChIKey of 2-[(1R)-1-acetamido-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpent-3-enyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is HFLRBVOERYJVRV-BBVYRSAVSA-N. The full InChI is InChI=1S/C31H51N5O5S/c1-8-10-11-13-17-36(30(39)27(21(5)9-2)34-28(38)25-15-12-14-16-35(25)7)26(20(3)4)18-23(32-22(6)37)29-33-24(19-42-29)31(40)41/h19,21,23,25,27H,8-18H2,1-7H3,(H,32,37)(H,34,38)(H,40,41)/t21-,23+,25+,27-/m0/s1.

What are the key properties of 2-[(1R)-1-acetamido-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpent-3-enyl]-1,3-thiazole-4-carboxylic acid?

2-[(1R)-1-acetamido-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpent-3-enyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 605.85 g/mol, XLogP of 5.13, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-acetamido-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpent-3-enyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 162529950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).