N-[(3S)-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]-4-hydroxy-3,5-dimethylbenzamide

C33H34N4O8 — CID 22954563

IUPACN-[(3S)-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]-4-hydroxy-3,5-dimethylbenzamide
SMILESCC(=O)N1C[C@H](NC(=O)c2cc(C)c(O)c(C)c2)C(=O)N(CC(=O)N[C@H]2CC(=O)OC2OCc2ccccc2)c2ccccc21
InChIInChI=1S/C33H34N4O8/c1-19-13-23(14-20(2)30(19)41)31(42)35-25-16-36(21(3)38)26-11-7-8-12-27(26)37(32(25)43)17-28(39)34-24-15-29(40)45-33(24)44-18-22-9-5-4-6-10-22/h4-14,24-25,33,41H,15-18H2,1-3H3,(H,34,39)(H,35,42)/t24-,25-,33?/m0/s1
InChIKeyUQVAFQLBWOJYDV-WWMUAOADSA-N
MW614.66 g/mol
LogP2.48
Rot. Bonds8

About N-[(3S)-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]-4-hydroxy-3,5-dimethylbenzamide

N-[(3S)-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]-4-hydroxy-3,5-dimethylbenzamide (PubChem CID 22954563) has the molecular formula C33H34N4O8 and a molecular weight of 614.66 g/mol. Its IUPAC name is N-[(3S)-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]-4-hydroxy-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[(3S)-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]-4-hydroxy-3,5-dimethylbenzamide
PubChem CID22954563
Molecular FormulaC33H34N4O8
Molecular Weight614.66 g/mol
Exact Mass614.24
IUPAC NameN-[(3S)-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]-4-hydroxy-3,5-dimethylbenzamide
SMILESCC(=O)N1C[C@H](NC(=O)c2cc(C)c(O)c(C)c2)C(=O)N(CC(=O)N[C@H]2CC(=O)OC2OCc2ccccc2)c2ccccc21
InChIInChI=1S/C33H34N4O8/c1-19-13-23(14-20(2)30(19)41)31(42)35-25-16-36(21(3)38)26-11-7-8-12-27(26)37(32(25)43)17-28(39)34-24-15-29(40)45-33(24)44-18-22-9-5-4-6-10-22/h4-14,24-25,33,41H,15-18H2,1-3H3,(H,34,39)(H,35,42)/t24-,25-,33?/m0/s1
InChIKeyUQVAFQLBWOJYDV-WWMUAOADSA-N
XLogP2.48
TPSA154.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.66
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-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]-4-hydroxy-3,5-dimethylbenzamide?
The IUPAC name of N-[(3S)-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]-4-hydroxy-3,5-dimethylbenzamide (CID 22954563) is N-[(3S)-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]-4-hydroxy-3,5-dimethylbenzamide.
What is the SMILES notation for N-[(3S)-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]-4-hydroxy-3,5-dimethylbenzamide?
The canonical SMILES for N-[(3S)-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]-4-hydroxy-3,5-dimethylbenzamide is CC(=O)N1C[C@H](NC(=O)c2cc(C)c(O)c(C)c2)C(=O)N(CC(=O)N[C@H]2CC(=O)OC2OCc2ccccc2)c2ccccc21.
What is the InChIKey of N-[(3S)-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]-4-hydroxy-3,5-dimethylbenzamide?
The InChIKey is UQVAFQLBWOJYDV-WWMUAOADSA-N. The full InChI is InChI=1S/C33H34N4O8/c1-19-13-23(14-20(2)30(19)41)31(42)35-25-16-36(21(3)38)26-11-7-8-12-27(26)37(32(25)43)17-28(39)34-24-15-29(40)45-33(24)44-18-22-9-5-4-6-10-22/h4-14,24-25,33,41H,15-18H2,1-3H3,(H,34,39)(H,35,42)/t24-,25-,33?/m0/s1.
What are the key properties of N-[(3S)-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]-4-hydroxy-3,5-dimethylbenzamide?
N-[(3S)-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]-4-hydroxy-3,5-dimethylbenzamide has a molecular weight of 614.66 g/mol, XLogP of 2.48, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-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]-4-hydroxy-3,5-dimethylbenzamide is sourced from PubChem (CID 22954563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).