(3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid

C46H55Cl2F4N7O7 — CID 146584739

About (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid

(3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid (PubChem CID 146584739) has the molecular formula C46H55Cl2F4N7O7 and a molecular weight of 964.89 g/mol. Its IUPAC name is (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid
• PubChem CID: 146584739
• Molecular Formula: C46H55Cl2F4N7O7
• Molecular Weight: 964.89 g/mol
• Exact Mass: 963.35
• IUPAC Name: (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid
• SMILES: COC[C@H](NC(=O)[C@H](C)NCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)CC(F)(F)F)C1
• InChI: InChI=1S/C46H55Cl2F4N7O7/c1-28(53-23-35-36(49)19-33(48)20-39(35)66-34-14-10-30(11-15-34)38-24-54-40(57(38)4)25-56(2)3)42(62)55-37(26-65-6)44(64)58(5)45(21-29-8-12-32(47)13-9-29)16-7-17-59(27-45)43(63)31(18-41(60)61)22-46(50,51)52/h8-15,19-20,24,28,31,37,53H,7,16-18,21-23,25-27H2,1-6H3,(H,55,62)(H,60,61)/t28-,31-,37-,45+/m0/s1
• InChIKey: JZKLODCATLFZSN-WHCRIPGRSA-N
• XLogP: 7.10
• TPSA: 158.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.89
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid?

The IUPAC name of (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid (CID 146584739) is (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid.

What is the SMILES notation for (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid?

The canonical SMILES for (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid is COC[C@H](NC(=O)[C@H](C)NCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[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)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid?

The InChIKey is JZKLODCATLFZSN-WHCRIPGRSA-N. The full InChI is InChI=1S/C46H55Cl2F4N7O7/c1-28(53-23-35-36(49)19-33(48)20-39(35)66-34-14-10-30(11-15-34)38-24-54-40(57(38)4)25-56(2)3)42(62)55-37(26-65-6)44(64)58(5)45(21-29-8-12-32(47)13-9-29)16-7-17-59(27-45)43(63)31(18-41(60)61)22-46(50,51)52/h8-15,19-20,24,28,31,37,53H,7,16-18,21-23,25-27H2,1-6H3,(H,55,62)(H,60,61)/t28-,31-,37-,45+/m0/s1.

What are the key properties of (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid?

(3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid has a molecular weight of 964.89 g/mol, XLogP of 7.10, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid is sourced from PubChem (CID 146584739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).