4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-1-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid

C36H45ClF3N7O6 — CID 143410718

About 4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-1-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid

4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-1-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid (PubChem CID 143410718) has the molecular formula C36H45ClF3N7O6 and a molecular weight of 764.25 g/mol. Its IUPAC name is 4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-1-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-1-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid
• PubChem CID: 143410718
• Molecular Formula: C36H45ClF3N7O6
• Molecular Weight: 764.25 g/mol
• Exact Mass: 763.31
• IUPAC Name: 4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-1-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid
• SMILES: CN1CCC(N2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2C(=O)O)CC1
• InChI: InChI=1S/C36H45ClF3N7O6/c1-43-11-7-24(8-12-43)46-17-16-45(21-29(46)33(49)50)32(48)30(20-22-18-26(36(38,39)40)31(41)27(37)19-22)53-35(52)44-13-9-25(10-14-44)47-15-6-23-4-2-3-5-28(23)42-34(47)51/h2-5,18-19,24-25,29-30H,6-17,20-21,41H2,1H3,(H,42,51)(H,49,50)/t29?,30-/m1/s1
• InChIKey: SZYIWEFMOOFYCM-BDCODIICSA-N
• XLogP: 4.23
• TPSA: 151.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	764.25
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-1-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid?

The IUPAC name of 4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-1-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid (CID 143410718) is 4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-1-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid.

What is the SMILES notation for 4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-1-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid?

The canonical SMILES for 4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-1-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid is CN1CCC(N2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2C(=O)O)CC1.

What is the InChIKey of 4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-1-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid?

The InChIKey is SZYIWEFMOOFYCM-BDCODIICSA-N. The full InChI is InChI=1S/C36H45ClF3N7O6/c1-43-11-7-24(8-12-43)46-17-16-45(21-29(46)33(49)50)32(48)30(20-22-18-26(36(38,39)40)31(41)27(37)19-22)53-35(52)44-13-9-25(10-14-44)47-15-6-23-4-2-3-5-28(23)42-34(47)51/h2-5,18-19,24-25,29-30H,6-17,20-21,41H2,1H3,(H,42,51)(H,49,50)/t29?,30-/m1/s1.

What are the key properties of 4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-1-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid?

4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-1-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid has a molecular weight of 764.25 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]-1-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid is sourced from PubChem (CID 143410718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).