benzyl N-[(3R)-7-chloro-5-(2-chlorophenyl)-1-[2-[[(2R)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate

C40H36Cl2N6O6 — CID 54423647

IUPACbenzyl N-[(3R)-7-chloro-5-(2-chlorophenyl)-1-[2-[[(2R)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate
SMILESCc1cccc(Cc2nnc(C(=O)[C@H](NC(=O)CN3C(=O)[C@H](NC(=O)OCc4ccccc4)N=C(c4ccccc4Cl)c4cc(Cl)ccc43)C(C)C)o2)c1
InChIInChI=1S/C40H36Cl2N6O6/c1-23(2)34(36(50)38-47-46-33(54-38)19-26-13-9-10-24(3)18-26)43-32(49)21-48-31-17-16-27(41)20-29(31)35(28-14-7-8-15-30(28)42)44-37(39(48)51)45-40(52)53-22-25-11-5-4-6-12-25/h4-18,20,23,34,37H,19,21-22H2,1-3H3,(H,43,49)(H,45,52)/t34-,37+/m1/s1
InChIKeyWCOAFFDEFUYPKH-BLPFIKBVSA-N
MW767.67 g/mol
LogP6.74
Rot. Bonds12

About benzyl N-[(3R)-7-chloro-5-(2-chlorophenyl)-1-[2-[[(2R)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate

benzyl N-[(3R)-7-chloro-5-(2-chlorophenyl)-1-[2-[[(2R)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate (PubChem CID 54423647) has the molecular formula C40H36Cl2N6O6 and a molecular weight of 767.67 g/mol. Its IUPAC name is benzyl N-[(3R)-7-chloro-5-(2-chlorophenyl)-1-[2-[[(2R)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R)-7-chloro-5-(2-chlorophenyl)-1-[2-[[(2R)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate
PubChem CID54423647
Molecular FormulaC40H36Cl2N6O6
Molecular Weight767.67 g/mol
Exact Mass766.21
IUPAC Namebenzyl N-[(3R)-7-chloro-5-(2-chlorophenyl)-1-[2-[[(2R)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate
SMILESCc1cccc(Cc2nnc(C(=O)[C@H](NC(=O)CN3C(=O)[C@H](NC(=O)OCc4ccccc4)N=C(c4ccccc4Cl)c4cc(Cl)ccc43)C(C)C)o2)c1
InChIInChI=1S/C40H36Cl2N6O6/c1-23(2)34(36(50)38-47-46-33(54-38)19-26-13-9-10-24(3)18-26)43-32(49)21-48-31-17-16-27(41)20-29(31)35(28-14-7-8-15-30(28)42)44-37(39(48)51)45-40(52)53-22-25-11-5-4-6-12-25/h4-18,20,23,34,37H,19,21-22H2,1-3H3,(H,43,49)(H,45,52)/t34-,37+/m1/s1
InChIKeyWCOAFFDEFUYPKH-BLPFIKBVSA-N
XLogP6.74
TPSA156.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.67
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl N-[(3R)-7-chloro-5-(2-chlorophenyl)-1-[2-[[(2R)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R)-7-chloro-5-(2-chlorophenyl)-1-[2-[[(2R)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate?
The IUPAC name of benzyl N-[(3R)-7-chloro-5-(2-chlorophenyl)-1-[2-[[(2R)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate (CID 54423647) is benzyl N-[(3R)-7-chloro-5-(2-chlorophenyl)-1-[2-[[(2R)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3R)-7-chloro-5-(2-chlorophenyl)-1-[2-[[(2R)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3R)-7-chloro-5-(2-chlorophenyl)-1-[2-[[(2R)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate is Cc1cccc(Cc2nnc(C(=O)[C@H](NC(=O)CN3C(=O)[C@H](NC(=O)OCc4ccccc4)N=C(c4ccccc4Cl)c4cc(Cl)ccc43)C(C)C)o2)c1.
What is the InChIKey of benzyl N-[(3R)-7-chloro-5-(2-chlorophenyl)-1-[2-[[(2R)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate?
The InChIKey is WCOAFFDEFUYPKH-BLPFIKBVSA-N. The full InChI is InChI=1S/C40H36Cl2N6O6/c1-23(2)34(36(50)38-47-46-33(54-38)19-26-13-9-10-24(3)18-26)43-32(49)21-48-31-17-16-27(41)20-29(31)35(28-14-7-8-15-30(28)42)44-37(39(48)51)45-40(52)53-22-25-11-5-4-6-12-25/h4-18,20,23,34,37H,19,21-22H2,1-3H3,(H,43,49)(H,45,52)/t34-,37+/m1/s1.
What are the key properties of benzyl N-[(3R)-7-chloro-5-(2-chlorophenyl)-1-[2-[[(2R)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate?
benzyl N-[(3R)-7-chloro-5-(2-chlorophenyl)-1-[2-[[(2R)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate has a molecular weight of 767.67 g/mol, XLogP of 6.74, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R)-7-chloro-5-(2-chlorophenyl)-1-[2-[[(2R)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 54423647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).