[2,2-dimethyl-4-[(3R)-3-[[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]-3-oxobutyl] acetate

C35H40N6O7 — CID 118907127

IUPAC[2,2-dimethyl-4-[(3R)-3-[[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]-3-oxobutyl] acetate
SMILESCC(=O)OCC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(N(C)C(=O)OC(C)(C)C)c2)N=C(c2ccccn2)c2ccccc21
InChIInChI=1S/C35H40N6O7/c1-22(42)47-21-35(5,6)28(43)20-41-27-17-9-8-15-25(27)29(26-16-10-11-18-36-26)38-30(31(41)44)39-32(45)37-23-13-12-14-24(19-23)40(7)33(46)48-34(2,3)4/h8-19,30H,20-21H2,1-7H3,(H2,37,39,45)/t30-/m0/s1
InChIKeyUJLBKJTTYLCLIM-PMERELPUSA-N
MW656.74 g/mol
LogP4.94
Rot. Bonds9

About [2,2-dimethyl-4-[(3R)-3-[[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]-3-oxobutyl] acetate

[2,2-dimethyl-4-[(3R)-3-[[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]-3-oxobutyl] acetate (PubChem CID 118907127) has the molecular formula C35H40N6O7 and a molecular weight of 656.74 g/mol. Its IUPAC name is [2,2-dimethyl-4-[(3R)-3-[[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]-3-oxobutyl] acetate.

Molecular Properties

Compound Name[2,2-dimethyl-4-[(3R)-3-[[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]-3-oxobutyl] acetate
PubChem CID118907127
Molecular FormulaC35H40N6O7
Molecular Weight656.74 g/mol
Exact Mass656.30
IUPAC Name[2,2-dimethyl-4-[(3R)-3-[[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]-3-oxobutyl] acetate
SMILESCC(=O)OCC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(N(C)C(=O)OC(C)(C)C)c2)N=C(c2ccccn2)c2ccccc21
InChIInChI=1S/C35H40N6O7/c1-22(42)47-21-35(5,6)28(43)20-41-27-17-9-8-15-25(27)29(26-16-10-11-18-36-26)38-30(31(41)44)39-32(45)37-23-13-12-14-24(19-23)40(7)33(46)48-34(2,3)4/h8-19,30H,20-21H2,1-7H3,(H2,37,39,45)/t30-/m0/s1
InChIKeyUJLBKJTTYLCLIM-PMERELPUSA-N
XLogP4.94
TPSA159.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.74
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2,2-dimethyl-4-[(3R)-3-[[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]-3-oxobutyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-4-[(3R)-3-[[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]-3-oxobutyl] acetate?
The IUPAC name of [2,2-dimethyl-4-[(3R)-3-[[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]-3-oxobutyl] acetate (CID 118907127) is [2,2-dimethyl-4-[(3R)-3-[[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]-3-oxobutyl] acetate.
What is the SMILES notation for [2,2-dimethyl-4-[(3R)-3-[[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]-3-oxobutyl] acetate?
The canonical SMILES for [2,2-dimethyl-4-[(3R)-3-[[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]-3-oxobutyl] acetate is CC(=O)OCC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(N(C)C(=O)OC(C)(C)C)c2)N=C(c2ccccn2)c2ccccc21.
What is the InChIKey of [2,2-dimethyl-4-[(3R)-3-[[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]-3-oxobutyl] acetate?
The InChIKey is UJLBKJTTYLCLIM-PMERELPUSA-N. The full InChI is InChI=1S/C35H40N6O7/c1-22(42)47-21-35(5,6)28(43)20-41-27-17-9-8-15-25(27)29(26-16-10-11-18-36-26)38-30(31(41)44)39-32(45)37-23-13-12-14-24(19-23)40(7)33(46)48-34(2,3)4/h8-19,30H,20-21H2,1-7H3,(H2,37,39,45)/t30-/m0/s1.
What are the key properties of [2,2-dimethyl-4-[(3R)-3-[[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]-3-oxobutyl] acetate?
[2,2-dimethyl-4-[(3R)-3-[[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]-3-oxobutyl] acetate has a molecular weight of 656.74 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-4-[(3R)-3-[[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamoylamino]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl]-3-oxobutyl] acetate is sourced from PubChem (CID 118907127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).