[(1R,3R)-1-[4-[[(2S)-5-amino-1-(4-fluorophenyl)-4,4-dimethyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate

C44H69FN6O6S — CID 167367740

About [(1R,3R)-1-[4-[[(2S)-5-amino-1-(4-fluorophenyl)-4,4-dimethyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate

[(1R,3R)-1-[4-[[(2S)-5-amino-1-(4-fluorophenyl)-4,4-dimethyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate (PubChem CID 167367740) has the molecular formula C44H69FN6O6S and a molecular weight of 829.14 g/mol. Its IUPAC name is [(1R,3R)-1-[4-[[(2S)-5-amino-1-(4-fluorophenyl)-4,4-dimethyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate.

Molecular Properties

• Compound Name: [(1R,3R)-1-[4-[[(2S)-5-amino-1-(4-fluorophenyl)-4,4-dimethyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate
• PubChem CID: 167367740
• Molecular Formula: C44H69FN6O6S
• Molecular Weight: 829.14 g/mol
• Exact Mass: 828.50
• IUPAC Name: [(1R,3R)-1-[4-[[(2S)-5-amino-1-(4-fluorophenyl)-4,4-dimethyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate
• SMILES: CCCCCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(F)cc2)CC(C)(C)C(N)=O)cs1)C(C)C
• InChI: InChI=1S/C44H69FN6O6S/c1-10-12-13-15-23-51(42(55)38(29(5)11-2)49-40(54)35-17-14-16-22-50(35)9)36(28(3)4)25-37(57-30(6)52)41-48-34(27-58-41)39(53)47-33(26-44(7,8)43(46)56)24-31-18-20-32(45)21-19-31/h18-21,27-29,33,35-38H,10-17,22-26H2,1-9H3,(H2,46,56)(H,47,53)(H,49,54)/t29-,33-,35+,36+,37+,38-/m0/s1
• InChIKey: XFFSYUQPBHUGED-AVMRYJSJSA-N
• XLogP: 6.97
• TPSA: 164.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.14
LogP ≤ 5	6.97
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 [(1R,3R)-1-[4-[[(2S)-5-amino-1-(4-fluorophenyl)-4,4-dimethyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate?

The IUPAC name of [(1R,3R)-1-[4-[[(2S)-5-amino-1-(4-fluorophenyl)-4,4-dimethyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate (CID 167367740) is [(1R,3R)-1-[4-[[(2S)-5-amino-1-(4-fluorophenyl)-4,4-dimethyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate.

What is the SMILES notation for [(1R,3R)-1-[4-[[(2S)-5-amino-1-(4-fluorophenyl)-4,4-dimethyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate?

The canonical SMILES for [(1R,3R)-1-[4-[[(2S)-5-amino-1-(4-fluorophenyl)-4,4-dimethyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate is CCCCCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(F)cc2)CC(C)(C)C(N)=O)cs1)C(C)C.

What is the InChIKey of [(1R,3R)-1-[4-[[(2S)-5-amino-1-(4-fluorophenyl)-4,4-dimethyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate?

The InChIKey is XFFSYUQPBHUGED-AVMRYJSJSA-N. The full InChI is InChI=1S/C44H69FN6O6S/c1-10-12-13-15-23-51(42(55)38(29(5)11-2)49-40(54)35-17-14-16-22-50(35)9)36(28(3)4)25-37(57-30(6)52)41-48-34(27-58-41)39(53)47-33(26-44(7,8)43(46)56)24-31-18-20-32(45)21-19-31/h18-21,27-29,33,35-38H,10-17,22-26H2,1-9H3,(H2,46,56)(H,47,53)(H,49,54)/t29-,33-,35+,36+,37+,38-/m0/s1.

What are the key properties of [(1R,3R)-1-[4-[[(2S)-5-amino-1-(4-fluorophenyl)-4,4-dimethyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate?

[(1R,3R)-1-[4-[[(2S)-5-amino-1-(4-fluorophenyl)-4,4-dimethyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate has a molecular weight of 829.14 g/mol, XLogP of 6.97, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-1-[4-[[(2S)-5-amino-1-(4-fluorophenyl)-4,4-dimethyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate is sourced from PubChem (CID 167367740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).