2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid

C31H53N5O7S — CID 156904086

About 2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid

2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 156904086) has the molecular formula C31H53N5O7S and a molecular weight of 639.86 g/mol. Its IUPAC name is 2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 156904086
• Molecular Formula: C31H53N5O7S
• Molecular Weight: 639.86 g/mol
• Exact Mass: 639.37
• IUPAC Name: 2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CCCCCCON(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(=O)NC)c1nc(C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C31H53N5O7S/c1-8-10-11-14-17-42-36(29(38)26(21(5)9-2)34-27(37)23-15-12-13-16-35(23)7)24(20(3)4)18-25(43-31(41)32-6)28-33-22(19-44-28)30(39)40/h19-21,23-26H,8-18H2,1-7H3,(H,32,41)(H,34,37)(H,39,40)/t21-,23+,24+,25+,26-/m0/s1
• InChIKey: NJSDQEMAOKZBOW-RHGZZMJMSA-N
• XLogP: 5.01
• TPSA: 150.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.86
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid (CID 156904086) is 2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid.

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

The canonical SMILES for 2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid is CCCCCCON(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(=O)NC)c1nc(C(=O)O)cs1)C(C)C.

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

The InChIKey is NJSDQEMAOKZBOW-RHGZZMJMSA-N. The full InChI is InChI=1S/C31H53N5O7S/c1-8-10-11-14-17-42-36(29(38)26(21(5)9-2)34-27(37)23-15-12-13-16-35(23)7)24(20(3)4)18-25(43-31(41)32-6)28-33-22(19-44-28)30(39)40/h19-21,23-26H,8-18H2,1-7H3,(H,32,41)(H,34,37)(H,39,40)/t21-,23+,24+,25+,26-/m0/s1.

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

2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 639.86 g/mol, XLogP of 5.01, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 156904086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).