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

C37H65N5O7S — CID 168969278

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

2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 168969278) has the molecular formula C37H65N5O7S and a molecular weight of 724.02 g/mol. Its IUPAC name is 2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 168969278
• Molecular Formula: C37H65N5O7S
• Molecular Weight: 724.02 g/mol
• Exact Mass: 723.46
• IUPAC Name: 2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CCCCCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1CCNC(=O)OC(C)(C)C)[C@@H](C)CC)[C@H](C[C@@H](OCC)c1nc(C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C37H65N5O7S/c1-10-13-14-16-21-42(29(25(4)5)23-30(48-12-3)33-39-27(24-50-33)35(45)46)34(44)31(26(6)11-2)40-32(43)28-18-15-17-20-41(28)22-19-38-36(47)49-37(7,8)9/h24-26,28-31H,10-23H2,1-9H3,(H,38,47)(H,40,43)(H,45,46)/t26-,28+,29+,30+,31-/m0/s1
• InChIKey: ZAMPRXYPORLCLT-OOGIEMCRSA-N
• XLogP: 6.65
• TPSA: 150.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.02
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
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-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid (CID 168969278) is 2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid.

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

The canonical SMILES for 2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid is CCCCCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1CCNC(=O)OC(C)(C)C)[C@@H](C)CC)[C@H](C[C@@H](OCC)c1nc(C(=O)O)cs1)C(C)C.

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

The InChIKey is ZAMPRXYPORLCLT-OOGIEMCRSA-N. The full InChI is InChI=1S/C37H65N5O7S/c1-10-13-14-16-21-42(29(25(4)5)23-30(48-12-3)33-39-27(24-50-33)35(45)46)34(44)31(26(6)11-2)40-32(43)28-18-15-17-20-41(28)22-19-38-36(47)49-37(7,8)9/h24-26,28-31H,10-23H2,1-9H3,(H,38,47)(H,40,43)(H,45,46)/t26-,28+,29+,30+,31-/m0/s1.

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

2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 724.02 g/mol, XLogP of 6.65, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 168969278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).