(3S)-3-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid

C49H62Cl2F3N7O7 — CID 146584536

About (3S)-3-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid

(3S)-3-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid (PubChem CID 146584536) has the molecular formula C49H62Cl2F3N7O7 and a molecular weight of 988.98 g/mol. Its IUPAC name is (3S)-3-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid
• PubChem CID: 146584536
• Molecular Formula: C49H62Cl2F3N7O7
• Molecular Weight: 988.98 g/mol
• Exact Mass: 987.40
• IUPAC Name: (3S)-3-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid
• SMILES: C[C@H](OC(C)(C)C)[C@H](NC(=O)[C@@H](C)NCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)CC(F)(F)F)C1
• InChI: InChI=1S/C49H62Cl2F3N7O7/c1-30(55-26-34-12-17-37(51)23-40(34)67-38-18-13-33(14-19-38)39-27-56-41(60(39)8)28-59(6)7)44(64)57-43(31(2)68-47(3,4)5)45(65)58-48(24-32-10-15-36(50)16-11-32)20-9-21-61(29-48)46(66)35(22-42(62)63)25-49(52,53)54/h10-19,23,27,30-31,35,43,55H,9,20-22,24-26,28-29H2,1-8H3,(H,57,64)(H,58,65)(H,62,63)/t30-,31+,35+,43+,48-/m1/s1
• InChIKey: IZSXCXFVNWBSMJ-MLSULTRHSA-N
• XLogP: 8.18
• TPSA: 167.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	988.98
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid?

The IUPAC name of (3S)-3-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid (CID 146584536) is (3S)-3-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid.

What is the SMILES notation for (3S)-3-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid?

The canonical SMILES for (3S)-3-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid is C[C@H](OC(C)(C)C)[C@H](NC(=O)[C@@H](C)NCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)CC(F)(F)F)C1.

What is the InChIKey of (3S)-3-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid?

The InChIKey is IZSXCXFVNWBSMJ-MLSULTRHSA-N. The full InChI is InChI=1S/C49H62Cl2F3N7O7/c1-30(55-26-34-12-17-37(51)23-40(34)67-38-18-13-33(14-19-38)39-27-56-41(60(39)8)28-59(6)7)44(64)57-43(31(2)68-47(3,4)5)45(65)58-48(24-32-10-15-36(50)16-11-32)20-9-21-61(29-48)46(66)35(22-42(62)63)25-49(52,53)54/h10-19,23,27,30-31,35,43,55H,9,20-22,24-26,28-29H2,1-8H3,(H,57,64)(H,58,65)(H,62,63)/t30-,31+,35+,43+,48-/m1/s1.

What are the key properties of (3S)-3-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid?

(3S)-3-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid has a molecular weight of 988.98 g/mol, XLogP of 8.18, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid is sourced from PubChem (CID 146584536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).