(2S)-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]-2-ethyl-1-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid

C38H49ClF3N7O6 — CID 66941788

About (2S)-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]-2-ethyl-1-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid

(2S)-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]-2-ethyl-1-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid (PubChem CID 66941788) has the molecular formula C38H49ClF3N7O6 and a molecular weight of 792.30 g/mol. Its IUPAC name is (2S)-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]-2-ethyl-1-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-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]-2-ethyl-1-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid
• PubChem CID: 66941788
• Molecular Formula: C38H49ClF3N7O6
• Molecular Weight: 792.30 g/mol
• Exact Mass: 791.34
• IUPAC Name: (2S)-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]-2-ethyl-1-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid
• SMILES: CC[C@@]1(C(=O)O)CN(C(=O)[C@@H](Cc2cc(Cl)c(N)c(C(F)(F)F)c2)OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)CCN1C1CCN(C)CC1
• InChI: InChI=1S/C38H49ClF3N7O6/c1-3-37(34(51)52)23-47(18-19-49(37)27-9-13-45(2)14-10-27)33(50)31(22-24-20-28(38(40,41)42)32(43)29(39)21-24)55-36(54)46-15-11-26(12-16-46)48-17-8-25-6-4-5-7-30(25)44-35(48)53/h4-7,20-21,26-27,31H,3,8-19,22-23,43H2,1-2H3,(H,44,53)(H,51,52)/t31-,37+/m1/s1
• InChIKey: YTDWKXMHTGBBQW-XLNFBEDTSA-N
• XLogP: 5.02
• TPSA: 151.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.30
LogP ≤ 5	5.02
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 (2S)-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]-2-ethyl-1-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid?

The IUPAC name of (2S)-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]-2-ethyl-1-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid (CID 66941788) is (2S)-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]-2-ethyl-1-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid.

What is the SMILES notation for (2S)-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]-2-ethyl-1-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid?

The canonical SMILES for (2S)-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]-2-ethyl-1-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid is CC[C@@]1(C(=O)O)CN(C(=O)[C@@H](Cc2cc(Cl)c(N)c(C(F)(F)F)c2)OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)CCN1C1CCN(C)CC1.

What is the InChIKey of (2S)-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]-2-ethyl-1-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid?

The InChIKey is YTDWKXMHTGBBQW-XLNFBEDTSA-N. The full InChI is InChI=1S/C38H49ClF3N7O6/c1-3-37(34(51)52)23-47(18-19-49(37)27-9-13-45(2)14-10-27)33(50)31(22-24-20-28(38(40,41)42)32(43)29(39)21-24)55-36(54)46-15-11-26(12-16-46)48-17-8-25-6-4-5-7-30(25)44-35(48)53/h4-7,20-21,26-27,31H,3,8-19,22-23,43H2,1-2H3,(H,44,53)(H,51,52)/t31-,37+/m1/s1.

What are the key properties of (2S)-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]-2-ethyl-1-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid?

(2S)-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]-2-ethyl-1-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid has a molecular weight of 792.30 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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]-2-ethyl-1-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid is sourced from PubChem (CID 66941788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).