N-[(2S)-4,4-dimethyl-5-oxo-1-phenyl-5-[[4-(propan-2-ylamino)phenyl]methylsulfonylamino]pentan-2-yl]-2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxamide

C54H85N7O7S2 — CID 167367773

About N-[(2S)-4,4-dimethyl-5-oxo-1-phenyl-5-[[4-(propan-2-ylamino)phenyl]methylsulfonylamino]pentan-2-yl]-2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxamide

N-[(2S)-4,4-dimethyl-5-oxo-1-phenyl-5-[[4-(propan-2-ylamino)phenyl]methylsulfonylamino]pentan-2-yl]-2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxamide (PubChem CID 167367773) has the molecular formula C54H85N7O7S2 and a molecular weight of 1008.45 g/mol. Its IUPAC name is N-[(2S)-4,4-dimethyl-5-oxo-1-phenyl-5-[[4-(propan-2-ylamino)phenyl]methylsulfonylamino]pentan-2-yl]-2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4,4-dimethyl-5-oxo-1-phenyl-5-[[4-(propan-2-ylamino)phenyl]methylsulfonylamino]pentan-2-yl]-2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 167367773
• Molecular Formula: C54H85N7O7S2
• Molecular Weight: 1008.45 g/mol
• Exact Mass: 1007.60
• IUPAC Name: N-[(2S)-4,4-dimethyl-5-oxo-1-phenyl-5-[[4-(propan-2-ylamino)phenyl]methylsulfonylamino]pentan-2-yl]-2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxamide
• SMILES: CCCCCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OCC)c1nc(C(=O)N[C@@H](Cc2ccccc2)CC(C)(C)C(=O)NS(=O)(=O)Cc2ccc(NC(C)C)cc2)cs1)C(C)C
• InChI: InChI=1S/C54H85N7O7S2/c1-12-15-16-21-31-61(52(64)48(39(8)13-2)58-50(63)45-25-20-22-30-60(45)11)46(37(4)5)33-47(68-14-3)51-57-44(35-69-51)49(62)56-43(32-40-23-18-17-19-24-40)34-54(9,10)53(65)59-70(66,67)36-41-26-28-42(29-27-41)55-38(6)7/h17-19,23-24,26-29,35,37-39,43,45-48,55H,12-16,20-22,25,30-34,36H2,1-11H3,(H,56,62)(H,58,63)(H,59,65)/t39-,43-,45+,46+,47+,48-/m0/s1
• InChIKey: XUWJJGSWWSTURE-SUTWDZHHSA-N
• XLogP: 9.28
• TPSA: 179.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.45
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4,4-dimethyl-5-oxo-1-phenyl-5-[[4-(propan-2-ylamino)phenyl]methylsulfonylamino]pentan-2-yl]-2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[(2S)-4,4-dimethyl-5-oxo-1-phenyl-5-[[4-(propan-2-ylamino)phenyl]methylsulfonylamino]pentan-2-yl]-2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxamide (CID 167367773) is N-[(2S)-4,4-dimethyl-5-oxo-1-phenyl-5-[[4-(propan-2-ylamino)phenyl]methylsulfonylamino]pentan-2-yl]-2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[(2S)-4,4-dimethyl-5-oxo-1-phenyl-5-[[4-(propan-2-ylamino)phenyl]methylsulfonylamino]pentan-2-yl]-2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[(2S)-4,4-dimethyl-5-oxo-1-phenyl-5-[[4-(propan-2-ylamino)phenyl]methylsulfonylamino]pentan-2-yl]-2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxamide is CCCCCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OCC)c1nc(C(=O)N[C@@H](Cc2ccccc2)CC(C)(C)C(=O)NS(=O)(=O)Cc2ccc(NC(C)C)cc2)cs1)C(C)C.

What is the InChIKey of N-[(2S)-4,4-dimethyl-5-oxo-1-phenyl-5-[[4-(propan-2-ylamino)phenyl]methylsulfonylamino]pentan-2-yl]-2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxamide?

The InChIKey is XUWJJGSWWSTURE-SUTWDZHHSA-N. The full InChI is InChI=1S/C54H85N7O7S2/c1-12-15-16-21-31-61(52(64)48(39(8)13-2)58-50(63)45-25-20-22-30-60(45)11)46(37(4)5)33-47(68-14-3)51-57-44(35-69-51)49(62)56-43(32-40-23-18-17-19-24-40)34-54(9,10)53(65)59-70(66,67)36-41-26-28-42(29-27-41)55-38(6)7/h17-19,23-24,26-29,35,37-39,43,45-48,55H,12-16,20-22,25,30-34,36H2,1-11H3,(H,56,62)(H,58,63)(H,59,65)/t39-,43-,45+,46+,47+,48-/m0/s1.

What are the key properties of N-[(2S)-4,4-dimethyl-5-oxo-1-phenyl-5-[[4-(propan-2-ylamino)phenyl]methylsulfonylamino]pentan-2-yl]-2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxamide?

N-[(2S)-4,4-dimethyl-5-oxo-1-phenyl-5-[[4-(propan-2-ylamino)phenyl]methylsulfonylamino]pentan-2-yl]-2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxamide has a molecular weight of 1008.45 g/mol, XLogP of 9.28, 29 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4,4-dimethyl-5-oxo-1-phenyl-5-[[4-(propan-2-ylamino)phenyl]methylsulfonylamino]pentan-2-yl]-2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 167367773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).