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

C39H68N6O8S — CID 162530013

About ethyl 2-[(1R,3R)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]pentyl]-1,3-thiazole-4-carboxylate (PubChem CID 162530013) has the molecular formula C39H68N6O8S and a molecular weight of 781.07 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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]pentyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 162530013
• Molecular Formula: C39H68N6O8S
• Molecular Weight: 781.07 g/mol
• Exact Mass: 780.48
• IUPAC Name: ethyl 2-[(1R,3R)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]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)NCCNC(=O)OC(C)(C)C)c1nc(C(=O)OCC)cs1)C(C)C
• InChI: InChI=1S/C39H68N6O8S/c1-11-14-15-17-23-45(35(47)32(27(6)12-2)43-33(46)29-19-16-18-22-44(29)10)30(26(4)5)24-31(34-42-28(25-54-34)36(48)51-13-3)52-37(49)40-20-21-41-38(50)53-39(7,8)9/h25-27,29-32H,11-24H2,1-10H3,(H,40,49)(H,41,50)(H,43,46)/t27-,29+,30+,31+,32-/m0/s1
• InChIKey: QFJQZZRESHGJCK-PRFFGAJMSA-N
• XLogP: 6.45
• TPSA: 168.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.07
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]pentyl]-1,3-thiazole-4-carboxylate (CID 162530013) is ethyl 2-[(1R,3R)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]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)NCCNC(=O)OC(C)(C)C)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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]pentyl]-1,3-thiazole-4-carboxylate?

The InChIKey is QFJQZZRESHGJCK-PRFFGAJMSA-N. The full InChI is InChI=1S/C39H68N6O8S/c1-11-14-15-17-23-45(35(47)32(27(6)12-2)43-33(46)29-19-16-18-22-44(29)10)30(26(4)5)24-31(34-42-28(25-54-34)36(48)51-13-3)52-37(49)40-20-21-41-38(50)53-39(7,8)9/h25-27,29-32H,11-24H2,1-10H3,(H,40,49)(H,41,50)(H,43,46)/t27-,29+,30+,31+,32-/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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]pentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 781.07 g/mol, XLogP of 6.45, 21 rotatable bonds, 3 hydrogen bond donors, and 11 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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]pentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 162530013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).