ethyl 2-[(1R,3R)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylate

C33H57N5O6S — CID 162530016

About ethyl 2-[(1R,3R)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylate

ethyl 2-[(1R,3R)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylate (PubChem CID 162530016) has the molecular formula C33H57N5O6S and a molecular weight of 651.92 g/mol. Its IUPAC name is ethyl 2-[(1R,3R)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(1R,3R)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 162530016
• Molecular Formula: C33H57N5O6S
• Molecular Weight: 651.92 g/mol
• Exact Mass: 651.40
• IUPAC Name: ethyl 2-[(1R,3R)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylate
• SMILES: CCCCCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(=O)NC)c1nc(C(=O)OCC)cs1)C(C)C
• InChI: InChI=1S/C33H57N5O6S/c1-9-12-13-15-19-38(31(40)28(23(6)10-2)36-29(39)25-17-14-16-18-37(25)8)26(22(4)5)20-27(44-33(42)34-7)30-35-24(21-45-30)32(41)43-11-3/h21-23,25-28H,9-20H2,1-8H3,(H,34,42)(H,36,39)/t23-,25+,26+,27+,28-/m0/s1
• InChIKey: VLOHEQGZTAXEID-PRYUHWNXSA-N
• XLogP: 5.56
• TPSA: 130.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.92
LogP ≤ 5	5.56
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 ethyl 2-[(1R,3R)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[(1R,3R)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylate (CID 162530016) is ethyl 2-[(1R,3R)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylate.

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

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

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

The InChIKey is VLOHEQGZTAXEID-PRYUHWNXSA-N. The full InChI is InChI=1S/C33H57N5O6S/c1-9-12-13-15-19-38(31(40)28(23(6)10-2)36-29(39)25-17-14-16-18-37(25)8)26(22(4)5)20-27(44-33(42)34-7)30-35-24(21-45-30)32(41)43-11-3/h21-23,25-28H,9-20H2,1-8H3,(H,34,42)(H,36,39)/t23-,25+,26+,27+,28-/m0/s1.

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

ethyl 2-[(1R,3R)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 651.92 g/mol, XLogP of 5.56, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1R,3R)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 162530016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).