N-[1-acetyl-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-3,5-dichloro-4-hydroxybenzamide

C31H28Cl2N4O8 — CID 59457026

IUPACN-[1-acetyl-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-3,5-dichloro-4-hydroxybenzamide
SMILESCC(=O)N1CC(NC(=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)N(CC(=O)N[C@H]2CC(=O)OC2OCc2ccccc2)c2ccccc21
InChIInChI=1S/C31H28Cl2N4O8/c1-17(38)36-14-23(35-29(42)19-11-20(32)28(41)21(33)12-19)30(43)37(25-10-6-5-9-24(25)36)15-26(39)34-22-13-27(40)45-31(22)44-16-18-7-3-2-4-8-18/h2-12,22-23,31,41H,13-16H2,1H3,(H,34,39)(H,35,42)/t22-,23?,31?/m0/s1
InChIKeyGVYCCDPUFKJUIQ-WILDWDMESA-N
MW655.49 g/mol
LogP3.17
Rot. Bonds8

About N-[1-acetyl-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-3,5-dichloro-4-hydroxybenzamide

N-[1-acetyl-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-3,5-dichloro-4-hydroxybenzamide (PubChem CID 59457026) has the molecular formula C31H28Cl2N4O8 and a molecular weight of 655.49 g/mol. Its IUPAC name is N-[1-acetyl-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-3,5-dichloro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[1-acetyl-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-3,5-dichloro-4-hydroxybenzamide
PubChem CID59457026
Molecular FormulaC31H28Cl2N4O8
Molecular Weight655.49 g/mol
Exact Mass654.13
IUPAC NameN-[1-acetyl-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-3,5-dichloro-4-hydroxybenzamide
SMILESCC(=O)N1CC(NC(=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)N(CC(=O)N[C@H]2CC(=O)OC2OCc2ccccc2)c2ccccc21
InChIInChI=1S/C31H28Cl2N4O8/c1-17(38)36-14-23(35-29(42)19-11-20(32)28(41)21(33)12-19)30(43)37(25-10-6-5-9-24(25)36)15-26(39)34-22-13-27(40)45-31(22)44-16-18-7-3-2-4-8-18/h2-12,22-23,31,41H,13-16H2,1H3,(H,34,39)(H,35,42)/t22-,23?,31?/m0/s1
InChIKeyGVYCCDPUFKJUIQ-WILDWDMESA-N
XLogP3.17
TPSA154.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.49
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-acetyl-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-3,5-dichloro-4-hydroxybenzamide?
The IUPAC name of N-[1-acetyl-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-3,5-dichloro-4-hydroxybenzamide (CID 59457026) is N-[1-acetyl-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-3,5-dichloro-4-hydroxybenzamide.
What is the SMILES notation for N-[1-acetyl-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-3,5-dichloro-4-hydroxybenzamide?
The canonical SMILES for N-[1-acetyl-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-3,5-dichloro-4-hydroxybenzamide is CC(=O)N1CC(NC(=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)N(CC(=O)N[C@H]2CC(=O)OC2OCc2ccccc2)c2ccccc21.
What is the InChIKey of N-[1-acetyl-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-3,5-dichloro-4-hydroxybenzamide?
The InChIKey is GVYCCDPUFKJUIQ-WILDWDMESA-N. The full InChI is InChI=1S/C31H28Cl2N4O8/c1-17(38)36-14-23(35-29(42)19-11-20(32)28(41)21(33)12-19)30(43)37(25-10-6-5-9-24(25)36)15-26(39)34-22-13-27(40)45-31(22)44-16-18-7-3-2-4-8-18/h2-12,22-23,31,41H,13-16H2,1H3,(H,34,39)(H,35,42)/t22-,23?,31?/m0/s1.
What are the key properties of N-[1-acetyl-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-3,5-dichloro-4-hydroxybenzamide?
N-[1-acetyl-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-3,5-dichloro-4-hydroxybenzamide has a molecular weight of 655.49 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-acetyl-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-3,5-dichloro-4-hydroxybenzamide is sourced from PubChem (CID 59457026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).