(4R)-5-(4-fluorophenyl)-4-[[2-[(3R)-1-hydroxy-4-methyl-3-[[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid

C37H56FN5O6S — CID 71110896

About (4R)-5-(4-fluorophenyl)-4-[[2-[(3R)-1-hydroxy-4-methyl-3-[[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid

(4R)-5-(4-fluorophenyl)-4-[[2-[(3R)-1-hydroxy-4-methyl-3-[[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid (PubChem CID 71110896) has the molecular formula C37H56FN5O6S and a molecular weight of 717.95 g/mol. Its IUPAC name is (4R)-5-(4-fluorophenyl)-4-[[2-[(3R)-1-hydroxy-4-methyl-3-[[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-(4-fluorophenyl)-4-[[2-[(3R)-1-hydroxy-4-methyl-3-[[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
• PubChem CID: 71110896
• Molecular Formula: C37H56FN5O6S
• Molecular Weight: 717.95 g/mol
• Exact Mass: 717.39
• IUPAC Name: (4R)-5-(4-fluorophenyl)-4-[[2-[(3R)-1-hydroxy-4-methyl-3-[[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
• SMILES: CCCN(C(=O)C(NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](CC(O)c1nc(C(=O)N[C@H](CCC(=O)O)Cc2ccc(F)cc2)cs1)C(C)C
• InChI: InChI=1S/C37H56FN5O6S/c1-7-18-43(37(49)33(24(5)8-2)41-35(48)29-11-9-10-19-42(29)6)30(23(3)4)21-31(44)36-40-28(22-50-36)34(47)39-27(16-17-32(45)46)20-25-12-14-26(38)15-13-25/h12-15,22-24,27,29-31,33,44H,7-11,16-21H2,1-6H3,(H,39,47)(H,41,48)(H,45,46)/t24-,27+,29+,30+,31?,33?/m0/s1
• InChIKey: IRHASPNYAGLDHY-WEMVEGBVSA-N
• XLogP: 5.19
• TPSA: 152.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.95
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R)-5-(4-fluorophenyl)-4-[[2-[(3R)-1-hydroxy-4-methyl-3-[[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?

The IUPAC name of (4R)-5-(4-fluorophenyl)-4-[[2-[(3R)-1-hydroxy-4-methyl-3-[[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid (CID 71110896) is (4R)-5-(4-fluorophenyl)-4-[[2-[(3R)-1-hydroxy-4-methyl-3-[[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid.

What is the SMILES notation for (4R)-5-(4-fluorophenyl)-4-[[2-[(3R)-1-hydroxy-4-methyl-3-[[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?

The canonical SMILES for (4R)-5-(4-fluorophenyl)-4-[[2-[(3R)-1-hydroxy-4-methyl-3-[[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid is CCCN(C(=O)C(NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](CC(O)c1nc(C(=O)N[C@H](CCC(=O)O)Cc2ccc(F)cc2)cs1)C(C)C.

What is the InChIKey of (4R)-5-(4-fluorophenyl)-4-[[2-[(3R)-1-hydroxy-4-methyl-3-[[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?

The InChIKey is IRHASPNYAGLDHY-WEMVEGBVSA-N. The full InChI is InChI=1S/C37H56FN5O6S/c1-7-18-43(37(49)33(24(5)8-2)41-35(48)29-11-9-10-19-42(29)6)30(23(3)4)21-31(44)36-40-28(22-50-36)34(47)39-27(16-17-32(45)46)20-25-12-14-26(38)15-13-25/h12-15,22-24,27,29-31,33,44H,7-11,16-21H2,1-6H3,(H,39,47)(H,41,48)(H,45,46)/t24-,27+,29+,30+,31?,33?/m0/s1.

What are the key properties of (4R)-5-(4-fluorophenyl)-4-[[2-[(3R)-1-hydroxy-4-methyl-3-[[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?

(4R)-5-(4-fluorophenyl)-4-[[2-[(3R)-1-hydroxy-4-methyl-3-[[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid has a molecular weight of 717.95 g/mol, XLogP of 5.19, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-(4-fluorophenyl)-4-[[2-[(3R)-1-hydroxy-4-methyl-3-[[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 71110896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).