(2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetamido-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate

C37H52F5N5O5S — CID 168968954

About (2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetamido-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate

(2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetamido-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate (PubChem CID 168968954) has the molecular formula C37H52F5N5O5S and a molecular weight of 773.91 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetamido-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetamido-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 168968954
• Molecular Formula: C37H52F5N5O5S
• Molecular Weight: 773.91 g/mol
• Exact Mass: 773.36
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetamido-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-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](NC(C)=O)c1nc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cs1)C(C)C
• InChI: InChI=1S/C37H52F5N5O5S/c1-8-10-11-13-17-47(36(50)32(21(5)9-2)45-34(49)25-15-12-14-16-46(25)7)26(20(3)4)18-23(43-22(6)48)35-44-24(19-53-35)37(51)52-33-30(41)28(39)27(38)29(40)31(33)42/h19-21,23,25-26,32H,8-18H2,1-7H3,(H,43,48)(H,45,49)/t21-,23+,25+,26+,32-/m0/s1
• InChIKey: JBERESJRFUWTCB-OJULDFMPSA-N
• XLogP: 7.07
• TPSA: 120.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.91
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetamido-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetamido-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate (CID 168968954) is (2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetamido-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetamido-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetamido-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-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](NC(C)=O)c1nc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cs1)C(C)C.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetamido-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate?

The InChIKey is JBERESJRFUWTCB-OJULDFMPSA-N. The full InChI is InChI=1S/C37H52F5N5O5S/c1-8-10-11-13-17-47(36(50)32(21(5)9-2)45-34(49)25-15-12-14-16-46(25)7)26(20(3)4)18-23(43-22(6)48)35-44-24(19-53-35)37(51)52-33-30(41)28(39)27(38)29(40)31(33)42/h19-21,23,25-26,32H,8-18H2,1-7H3,(H,43,48)(H,45,49)/t21-,23+,25+,26+,32-/m0/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetamido-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate?

(2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetamido-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 773.91 g/mol, XLogP of 7.07, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetamido-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 168968954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).