2-(2,6-dimethoxyphenyl)-N-[(3S)-1-(2-hydroxyacetyl)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxoacetamide

C34H34N4O11 — CID 59457015

IUPAC2-(2,6-dimethoxyphenyl)-N-[(3S)-1-(2-hydroxyacetyl)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxoacetamide
SMILESCOc1cccc(OC)c1C(=O)C(=O)N[C@H]1CN(C(=O)CO)c2ccccc2N(CC(=O)N[C@H]2CC(=O)O[C@H]2OCc2ccccc2)C1=O
InChIInChI=1S/C34H34N4O11/c1-46-25-13-8-14-26(47-2)30(25)31(43)32(44)36-22-16-37(28(41)18-39)23-11-6-7-12-24(23)38(33(22)45)17-27(40)35-21-15-29(42)49-34(21)48-19-20-9-4-3-5-10-20/h3-14,21-22,34,39H,15-19H2,1-2H3,(H,35,40)(H,36,44)/t21-,22-,34+/m0/s1
InChIKeyXSVMPJPQISWBMJ-NAXVNJIRSA-N
MW674.66 g/mol
LogP0.72
Rot. Bonds12

About 2-(2,6-dimethoxyphenyl)-N-[(3S)-1-(2-hydroxyacetyl)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxoacetamide

2-(2,6-dimethoxyphenyl)-N-[(3S)-1-(2-hydroxyacetyl)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxoacetamide (PubChem CID 59457015) has the molecular formula C34H34N4O11 and a molecular weight of 674.66 g/mol. Its IUPAC name is 2-(2,6-dimethoxyphenyl)-N-[(3S)-1-(2-hydroxyacetyl)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-(2,6-dimethoxyphenyl)-N-[(3S)-1-(2-hydroxyacetyl)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxoacetamide
PubChem CID59457015
Molecular FormulaC34H34N4O11
Molecular Weight674.66 g/mol
Exact Mass674.22
IUPAC Name2-(2,6-dimethoxyphenyl)-N-[(3S)-1-(2-hydroxyacetyl)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxoacetamide
SMILESCOc1cccc(OC)c1C(=O)C(=O)N[C@H]1CN(C(=O)CO)c2ccccc2N(CC(=O)N[C@H]2CC(=O)O[C@H]2OCc2ccccc2)C1=O
InChIInChI=1S/C34H34N4O11/c1-46-25-13-8-14-26(47-2)30(25)31(43)32(44)36-22-16-37(28(41)18-39)23-11-6-7-12-24(23)38(33(22)45)17-27(40)35-21-15-29(42)49-34(21)48-19-20-9-4-3-5-10-20/h3-14,21-22,34,39H,15-19H2,1-2H3,(H,35,40)(H,36,44)/t21-,22-,34+/m0/s1
InChIKeyXSVMPJPQISWBMJ-NAXVNJIRSA-N
XLogP0.72
TPSA190.11 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.66
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethoxyphenyl)-N-[(3S)-1-(2-hydroxyacetyl)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxoacetamide?
The IUPAC name of 2-(2,6-dimethoxyphenyl)-N-[(3S)-1-(2-hydroxyacetyl)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxoacetamide (CID 59457015) is 2-(2,6-dimethoxyphenyl)-N-[(3S)-1-(2-hydroxyacetyl)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxoacetamide.
What is the SMILES notation for 2-(2,6-dimethoxyphenyl)-N-[(3S)-1-(2-hydroxyacetyl)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxoacetamide?
The canonical SMILES for 2-(2,6-dimethoxyphenyl)-N-[(3S)-1-(2-hydroxyacetyl)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxoacetamide is COc1cccc(OC)c1C(=O)C(=O)N[C@H]1CN(C(=O)CO)c2ccccc2N(CC(=O)N[C@H]2CC(=O)O[C@H]2OCc2ccccc2)C1=O.
What is the InChIKey of 2-(2,6-dimethoxyphenyl)-N-[(3S)-1-(2-hydroxyacetyl)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxoacetamide?
The InChIKey is XSVMPJPQISWBMJ-NAXVNJIRSA-N. The full InChI is InChI=1S/C34H34N4O11/c1-46-25-13-8-14-26(47-2)30(25)31(43)32(44)36-22-16-37(28(41)18-39)23-11-6-7-12-24(23)38(33(22)45)17-27(40)35-21-15-29(42)49-34(21)48-19-20-9-4-3-5-10-20/h3-14,21-22,34,39H,15-19H2,1-2H3,(H,35,40)(H,36,44)/t21-,22-,34+/m0/s1.
What are the key properties of 2-(2,6-dimethoxyphenyl)-N-[(3S)-1-(2-hydroxyacetyl)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxoacetamide?
2-(2,6-dimethoxyphenyl)-N-[(3S)-1-(2-hydroxyacetyl)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxoacetamide has a molecular weight of 674.66 g/mol, XLogP of 0.72, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethoxyphenyl)-N-[(3S)-1-(2-hydroxyacetyl)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxoacetamide is sourced from PubChem (CID 59457015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).