3-[4-[4-[[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-methylamino]butan-2-yl]piperidin-1-yl]propanoic acid

C38H49ClF3N5O7 — CID 71215147

About 3-[4-[4-[[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-methylamino]butan-2-yl]piperidin-1-yl]propanoic acid

3-[4-[4-[[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-methylamino]butan-2-yl]piperidin-1-yl]propanoic acid (PubChem CID 71215147) has the molecular formula C38H49ClF3N5O7 and a molecular weight of 780.29 g/mol. Its IUPAC name is 3-[4-[4-[[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-methylamino]butan-2-yl]piperidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[4-[[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-methylamino]butan-2-yl]piperidin-1-yl]propanoic acid
• PubChem CID: 71215147
• Molecular Formula: C38H49ClF3N5O7
• Molecular Weight: 780.29 g/mol
• Exact Mass: 779.33
• IUPAC Name: 3-[4-[4-[[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-methylamino]butan-2-yl]piperidin-1-yl]propanoic acid
• SMILES: CC(CCN(C)C(=O)[C@@H](Cc1cc(Cl)c(O)c(C(F)(F)F)c1)OC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1)C1CCN(CCC(=O)O)CC1
• InChI: InChI=1S/C38H49ClF3N5O7/c1-24(26-8-15-45(16-9-26)17-13-33(48)49)7-14-44(2)35(51)32(23-25-21-29(38(40,41)42)34(50)30(39)22-25)54-37(53)46-18-11-28(12-19-46)47-20-10-27-5-3-4-6-31(27)43-36(47)52/h3-6,21-22,24,26,28,32,50H,7-20,23H2,1-2H3,(H,43,52)(H,48,49)/t24?,32-/m1/s1
• InChIKey: OOVMXDPPEVWIGS-AJLMHGPESA-N
• XLogP: 6.34
• TPSA: 142.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.29
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-methylamino]butan-2-yl]piperidin-1-yl]propanoic acid?

The IUPAC name of 3-[4-[4-[[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-methylamino]butan-2-yl]piperidin-1-yl]propanoic acid (CID 71215147) is 3-[4-[4-[[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-methylamino]butan-2-yl]piperidin-1-yl]propanoic acid.

What is the SMILES notation for 3-[4-[4-[[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-methylamino]butan-2-yl]piperidin-1-yl]propanoic acid?

The canonical SMILES for 3-[4-[4-[[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-methylamino]butan-2-yl]piperidin-1-yl]propanoic acid is CC(CCN(C)C(=O)[C@@H](Cc1cc(Cl)c(O)c(C(F)(F)F)c1)OC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1)C1CCN(CCC(=O)O)CC1.

What is the InChIKey of 3-[4-[4-[[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-methylamino]butan-2-yl]piperidin-1-yl]propanoic acid?

The InChIKey is OOVMXDPPEVWIGS-AJLMHGPESA-N. The full InChI is InChI=1S/C38H49ClF3N5O7/c1-24(26-8-15-45(16-9-26)17-13-33(48)49)7-14-44(2)35(51)32(23-25-21-29(38(40,41)42)34(50)30(39)22-25)54-37(53)46-18-11-28(12-19-46)47-20-10-27-5-3-4-6-31(27)43-36(47)52/h3-6,21-22,24,26,28,32,50H,7-20,23H2,1-2H3,(H,43,52)(H,48,49)/t24?,32-/m1/s1.

What are the key properties of 3-[4-[4-[[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-methylamino]butan-2-yl]piperidin-1-yl]propanoic acid?

3-[4-[4-[[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-methylamino]butan-2-yl]piperidin-1-yl]propanoic acid has a molecular weight of 780.29 g/mol, XLogP of 6.34, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-methylamino]butan-2-yl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 71215147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).