N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide

C28H32N4O8 — CID 59947706

IUPACN-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide
SMILESCOCC(=O)N1C[C@H](NC(=O)c2cc(C)c(O)c(C)c2)C(=O)N(CC(=O)N[C@H](C=O)CC(C)=O)c2ccccc21
InChIInChI=1S/C28H32N4O8/c1-16-9-19(10-17(2)26(16)37)27(38)30-21-12-31(25(36)15-40-4)22-7-5-6-8-23(22)32(28(21)39)13-24(35)29-20(14-33)11-18(3)34/h5-10,14,20-21,37H,11-13,15H2,1-4H3,(H,29,35)(H,30,38)/t20-,21-/m0/s1
InChIKeyQSHOJBOZNJDKDL-SFTDATJTSA-N
MW552.58 g/mol
LogP0.80
Rot. Bonds10

About N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide

N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide (PubChem CID 59947706) has the molecular formula C28H32N4O8 and a molecular weight of 552.58 g/mol. Its IUPAC name is N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide
PubChem CID59947706
Molecular FormulaC28H32N4O8
Molecular Weight552.58 g/mol
Exact Mass552.22
IUPAC NameN-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide
SMILESCOCC(=O)N1C[C@H](NC(=O)c2cc(C)c(O)c(C)c2)C(=O)N(CC(=O)N[C@H](C=O)CC(C)=O)c2ccccc21
InChIInChI=1S/C28H32N4O8/c1-16-9-19(10-17(2)26(16)37)27(38)30-21-12-31(25(36)15-40-4)22-7-5-6-8-23(22)32(28(21)39)13-24(35)29-20(14-33)11-18(3)34/h5-10,14,20-21,37H,11-13,15H2,1-4H3,(H,29,35)(H,30,38)/t20-,21-/m0/s1
InChIKeyQSHOJBOZNJDKDL-SFTDATJTSA-N
XLogP0.80
TPSA162.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.58
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide?
The IUPAC name of N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide (CID 59947706) is N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide.
What is the SMILES notation for N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide?
The canonical SMILES for N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide is COCC(=O)N1C[C@H](NC(=O)c2cc(C)c(O)c(C)c2)C(=O)N(CC(=O)N[C@H](C=O)CC(C)=O)c2ccccc21.
What is the InChIKey of N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide?
The InChIKey is QSHOJBOZNJDKDL-SFTDATJTSA-N. The full InChI is InChI=1S/C28H32N4O8/c1-16-9-19(10-17(2)26(16)37)27(38)30-21-12-31(25(36)15-40-4)22-7-5-6-8-23(22)32(28(21)39)13-24(35)29-20(14-33)11-18(3)34/h5-10,14,20-21,37H,11-13,15H2,1-4H3,(H,29,35)(H,30,38)/t20-,21-/m0/s1.
What are the key properties of N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide?
N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide has a molecular weight of 552.58 g/mol, XLogP of 0.80, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide is sourced from PubChem (CID 59947706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).