carboxy (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[4-[2-(azetidin-1-ylmethyl)-3-methylimidazol-4-yl]phenoxy]-4-chlorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate

C47H54Cl2F3N7O9 — CID 162461077

About carboxy (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[4-[2-(azetidin-1-ylmethyl)-3-methylimidazol-4-yl]phenoxy]-4-chlorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate

carboxy (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[4-[2-(azetidin-1-ylmethyl)-3-methylimidazol-4-yl]phenoxy]-4-chlorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate (PubChem CID 162461077) has the molecular formula C47H54Cl2F3N7O9 and a molecular weight of 988.89 g/mol. Its IUPAC name is carboxy (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[4-[2-(azetidin-1-ylmethyl)-3-methylimidazol-4-yl]phenoxy]-4-chlorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate.

Molecular Properties

• Compound Name: carboxy (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[4-[2-(azetidin-1-ylmethyl)-3-methylimidazol-4-yl]phenoxy]-4-chlorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate
• PubChem CID: 162461077
• Molecular Formula: C47H54Cl2F3N7O9
• Molecular Weight: 988.89 g/mol
• Exact Mass: 987.33
• IUPAC Name: carboxy (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[4-[2-(azetidin-1-ylmethyl)-3-methylimidazol-4-yl]phenoxy]-4-chlorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate
• SMILES: COC[C@H](NC(=O)[C@H](C)NCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN3CCC3)n2C)cc1)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC(=O)O)CC(F)(F)F)C1
• InChI: InChI=1S/C47H54Cl2F3N7O9/c1-29(53-24-32-8-13-35(49)21-39(32)67-36-14-9-31(10-15-36)38-25-54-40(57(38)2)26-58-17-5-18-58)42(61)55-37(27-66-3)43(62)56-46(22-30-6-11-34(48)12-7-30)16-4-19-59(28-46)44(63)33(23-47(50,51)52)20-41(60)68-45(64)65/h6-15,21,25,29,33,37,53H,4-5,16-20,22-24,26-28H2,1-3H3,(H,55,61)(H,56,62)(H,64,65)/t29-,33-,37-,46+/m0/s1
• InChIKey: VWLRNSVDTASDEQ-YZGBRHKNSA-N
• XLogP: 6.90
• TPSA: 193.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.89
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carboxy (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[4-[2-(azetidin-1-ylmethyl)-3-methylimidazol-4-yl]phenoxy]-4-chlorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate?

The IUPAC name of carboxy (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[4-[2-(azetidin-1-ylmethyl)-3-methylimidazol-4-yl]phenoxy]-4-chlorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate (CID 162461077) is carboxy (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[4-[2-(azetidin-1-ylmethyl)-3-methylimidazol-4-yl]phenoxy]-4-chlorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate.

What is the SMILES notation for carboxy (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[4-[2-(azetidin-1-ylmethyl)-3-methylimidazol-4-yl]phenoxy]-4-chlorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate?

The canonical SMILES for carboxy (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[4-[2-(azetidin-1-ylmethyl)-3-methylimidazol-4-yl]phenoxy]-4-chlorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate is COC[C@H](NC(=O)[C@H](C)NCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN3CCC3)n2C)cc1)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC(=O)O)CC(F)(F)F)C1.

What is the InChIKey of carboxy (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[4-[2-(azetidin-1-ylmethyl)-3-methylimidazol-4-yl]phenoxy]-4-chlorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate?

The InChIKey is VWLRNSVDTASDEQ-YZGBRHKNSA-N. The full InChI is InChI=1S/C47H54Cl2F3N7O9/c1-29(53-24-32-8-13-35(49)21-39(32)67-36-14-9-31(10-15-36)38-25-54-40(57(38)2)26-58-17-5-18-58)42(61)55-37(27-66-3)43(62)56-46(22-30-6-11-34(48)12-7-30)16-4-19-59(28-46)44(63)33(23-47(50,51)52)20-41(60)68-45(64)65/h6-15,21,25,29,33,37,53H,4-5,16-20,22-24,26-28H2,1-3H3,(H,55,61)(H,56,62)(H,64,65)/t29-,33-,37-,46+/m0/s1.

What are the key properties of carboxy (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[4-[2-(azetidin-1-ylmethyl)-3-methylimidazol-4-yl]phenoxy]-4-chlorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate?

carboxy (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[4-[2-(azetidin-1-ylmethyl)-3-methylimidazol-4-yl]phenoxy]-4-chlorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate has a molecular weight of 988.89 g/mol, XLogP of 6.90, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for carboxy (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[4-[2-(azetidin-1-ylmethyl)-3-methylimidazol-4-yl]phenoxy]-4-chlorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate is sourced from PubChem (CID 162461077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).