benzyl 4-[1-[(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]amino]propanoyl]piperidin-4-yl]piperazine-1-carboxylate

C42H50ClF3N8O5 — CID 10102032

IUPACbenzyl 4-[1-[(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]amino]propanoyl]piperidin-4-yl]piperazine-1-carboxylate
SMILESNc1c(Cl)cc(C[C@@H](NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(C(=O)OCc4ccccc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C42H50ClF3N8O5/c43-34-25-29(24-33(37(34)47)42(44,45)46)26-36(49-39(56)52-17-13-32(14-18-52)54-19-10-30-8-4-5-9-35(30)48-40(54)57)38(55)51-15-11-31(12-16-51)50-20-22-53(23-21-50)41(58)59-27-28-6-2-1-3-7-28/h1-9,24-25,31-32,36H,10-23,26-27,47H2,(H,48,57)(H,49,56)/t36-/m1/s1
InChIKeyXYBBDFGUAFAQLS-PSXMRANNSA-N
MW839.36 g/mol
LogP6.06
Rot. Bonds8

About benzyl 4-[1-[(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]amino]propanoyl]piperidin-4-yl]piperazine-1-carboxylate

benzyl 4-[1-[(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]amino]propanoyl]piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 10102032) has the molecular formula C42H50ClF3N8O5 and a molecular weight of 839.36 g/mol. Its IUPAC name is benzyl 4-[1-[(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]amino]propanoyl]piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[1-[(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]amino]propanoyl]piperidin-4-yl]piperazine-1-carboxylate
PubChem CID10102032
Molecular FormulaC42H50ClF3N8O5
Molecular Weight839.36 g/mol
Exact Mass838.35
IUPAC Namebenzyl 4-[1-[(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]amino]propanoyl]piperidin-4-yl]piperazine-1-carboxylate
SMILESNc1c(Cl)cc(C[C@@H](NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(C(=O)OCc4ccccc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C42H50ClF3N8O5/c43-34-25-29(24-33(37(34)47)42(44,45)46)26-36(49-39(56)52-17-13-32(14-18-52)54-19-10-30-8-4-5-9-35(30)48-40(54)57)38(55)51-15-11-31(12-16-51)50-20-22-53(23-21-50)41(58)59-27-28-6-2-1-3-7-28/h1-9,24-25,31-32,36H,10-23,26-27,47H2,(H,48,57)(H,49,56)/t36-/m1/s1
InChIKeyXYBBDFGUAFAQLS-PSXMRANNSA-N
XLogP6.06
TPSA143.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.36
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl 4-[1-[(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]amino]propanoyl]piperidin-4-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-[(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]amino]propanoyl]piperidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[1-[(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]amino]propanoyl]piperidin-4-yl]piperazine-1-carboxylate (CID 10102032) is benzyl 4-[1-[(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]amino]propanoyl]piperidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[1-[(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]amino]propanoyl]piperidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[1-[(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]amino]propanoyl]piperidin-4-yl]piperazine-1-carboxylate is Nc1c(Cl)cc(C[C@@H](NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(C(=O)OCc4ccccc4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of benzyl 4-[1-[(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]amino]propanoyl]piperidin-4-yl]piperazine-1-carboxylate?
The InChIKey is XYBBDFGUAFAQLS-PSXMRANNSA-N. The full InChI is InChI=1S/C42H50ClF3N8O5/c43-34-25-29(24-33(37(34)47)42(44,45)46)26-36(49-39(56)52-17-13-32(14-18-52)54-19-10-30-8-4-5-9-35(30)48-40(54)57)38(55)51-15-11-31(12-16-51)50-20-22-53(23-21-50)41(58)59-27-28-6-2-1-3-7-28/h1-9,24-25,31-32,36H,10-23,26-27,47H2,(H,48,57)(H,49,56)/t36-/m1/s1.
What are the key properties of benzyl 4-[1-[(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]amino]propanoyl]piperidin-4-yl]piperazine-1-carboxylate?
benzyl 4-[1-[(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]amino]propanoyl]piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 839.36 g/mol, XLogP of 6.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1-[(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]amino]propanoyl]piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 10102032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).