4-hydroxy-N-[(3S)-1-(2-hydroxyacetyl)-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-dimethylbenzamide

C33H34N4O9 — CID 22954564

IUPAC4-hydroxy-N-[(3S)-1-(2-hydroxyacetyl)-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-dimethylbenzamide
SMILESCc1cc(C(=O)N[C@H]2CN(C(=O)CO)c3ccccc3N(CC(=O)N[C@H]3CC(=O)OC3OCc3ccccc3)C2=O)cc(C)c1O
InChIInChI=1S/C33H34N4O9/c1-19-12-22(13-20(2)30(19)42)31(43)35-24-15-36(28(40)17-38)25-10-6-7-11-26(25)37(32(24)44)16-27(39)34-23-14-29(41)46-33(23)45-18-21-8-4-3-5-9-21/h3-13,23-24,33,38,42H,14-18H2,1-2H3,(H,34,39)(H,35,43)/t23-,24-,33?/m0/s1
InChIKeyYKHMQJJQVBVKOB-GTGXVGCHSA-N
MW630.65 g/mol
LogP1.45
Rot. Bonds9

About 4-hydroxy-N-[(3S)-1-(2-hydroxyacetyl)-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-dimethylbenzamide

4-hydroxy-N-[(3S)-1-(2-hydroxyacetyl)-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-dimethylbenzamide (PubChem CID 22954564) has the molecular formula C33H34N4O9 and a molecular weight of 630.65 g/mol. Its IUPAC name is 4-hydroxy-N-[(3S)-1-(2-hydroxyacetyl)-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-dimethylbenzamide.

Molecular Properties

Compound Name4-hydroxy-N-[(3S)-1-(2-hydroxyacetyl)-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-dimethylbenzamide
PubChem CID22954564
Molecular FormulaC33H34N4O9
Molecular Weight630.65 g/mol
Exact Mass630.23
IUPAC Name4-hydroxy-N-[(3S)-1-(2-hydroxyacetyl)-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-dimethylbenzamide
SMILESCc1cc(C(=O)N[C@H]2CN(C(=O)CO)c3ccccc3N(CC(=O)N[C@H]3CC(=O)OC3OCc3ccccc3)C2=O)cc(C)c1O
InChIInChI=1S/C33H34N4O9/c1-19-12-22(13-20(2)30(19)42)31(43)35-24-15-36(28(40)17-38)25-10-6-7-11-26(25)37(32(24)44)16-27(39)34-23-14-29(41)46-33(23)45-18-21-8-4-3-5-9-21/h3-13,23-24,33,38,42H,14-18H2,1-2H3,(H,34,39)(H,35,43)/t23-,24-,33?/m0/s1
InChIKeyYKHMQJJQVBVKOB-GTGXVGCHSA-N
XLogP1.45
TPSA174.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.65
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[(3S)-1-(2-hydroxyacetyl)-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-dimethylbenzamide?
The IUPAC name of 4-hydroxy-N-[(3S)-1-(2-hydroxyacetyl)-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-dimethylbenzamide (CID 22954564) is 4-hydroxy-N-[(3S)-1-(2-hydroxyacetyl)-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-dimethylbenzamide.
What is the SMILES notation for 4-hydroxy-N-[(3S)-1-(2-hydroxyacetyl)-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-dimethylbenzamide?
The canonical SMILES for 4-hydroxy-N-[(3S)-1-(2-hydroxyacetyl)-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-dimethylbenzamide is Cc1cc(C(=O)N[C@H]2CN(C(=O)CO)c3ccccc3N(CC(=O)N[C@H]3CC(=O)OC3OCc3ccccc3)C2=O)cc(C)c1O.
What is the InChIKey of 4-hydroxy-N-[(3S)-1-(2-hydroxyacetyl)-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-dimethylbenzamide?
The InChIKey is YKHMQJJQVBVKOB-GTGXVGCHSA-N. The full InChI is InChI=1S/C33H34N4O9/c1-19-12-22(13-20(2)30(19)42)31(43)35-24-15-36(28(40)17-38)25-10-6-7-11-26(25)37(32(24)44)16-27(39)34-23-14-29(41)46-33(23)45-18-21-8-4-3-5-9-21/h3-13,23-24,33,38,42H,14-18H2,1-2H3,(H,34,39)(H,35,43)/t23-,24-,33?/m0/s1.
What are the key properties of 4-hydroxy-N-[(3S)-1-(2-hydroxyacetyl)-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-dimethylbenzamide?
4-hydroxy-N-[(3S)-1-(2-hydroxyacetyl)-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-dimethylbenzamide has a molecular weight of 630.65 g/mol, XLogP of 1.45, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[(3S)-1-(2-hydroxyacetyl)-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-dimethylbenzamide is sourced from PubChem (CID 22954564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).