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

C28H32N4O9 — CID 22954565

IUPACN-[(3S)-5-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide
SMILESCCOC1OC(=O)C[C@@H]1NC(=O)CN1C(=O)[C@@H](NC(=O)c2cc(C)c(O)c(C)c2)CN(C(=O)CO)c2ccccc21
InChIInChI=1S/C28H32N4O9/c1-4-40-28-18(11-24(36)41-28)29-22(34)13-32-21-8-6-5-7-20(21)31(23(35)14-33)12-19(27(32)39)30-26(38)17-9-15(2)25(37)16(3)10-17/h5-10,18-19,28,33,37H,4,11-14H2,1-3H3,(H,29,34)(H,30,38)/t18-,19-,28?/m0/s1
InChIKeyUFQVUOPLPCGCPI-OQYLILOHSA-N
MW568.58 g/mol
LogP0.27
Rot. Bonds8

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

N-[(3S)-5-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide (PubChem CID 22954565) has the molecular formula C28H32N4O9 and a molecular weight of 568.58 g/mol. Its IUPAC name is N-[(3S)-5-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[(3S)-5-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide
PubChem CID22954565
Molecular FormulaC28H32N4O9
Molecular Weight568.58 g/mol
Exact Mass568.22
IUPAC NameN-[(3S)-5-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide
SMILESCCOC1OC(=O)C[C@@H]1NC(=O)CN1C(=O)[C@@H](NC(=O)c2cc(C)c(O)c(C)c2)CN(C(=O)CO)c2ccccc21
InChIInChI=1S/C28H32N4O9/c1-4-40-28-18(11-24(36)41-28)29-22(34)13-32-21-8-6-5-7-20(21)31(23(35)14-33)12-19(27(32)39)30-26(38)17-9-15(2)25(37)16(3)10-17/h5-10,18-19,28,33,37H,4,11-14H2,1-3H3,(H,29,34)(H,30,38)/t18-,19-,28?/m0/s1
InChIKeyUFQVUOPLPCGCPI-OQYLILOHSA-N
XLogP0.27
TPSA174.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.58
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[(3S)-5-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-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-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide?
The IUPAC name of N-[(3S)-5-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide (CID 22954565) is N-[(3S)-5-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-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-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide?
The canonical SMILES for N-[(3S)-5-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide is CCOC1OC(=O)C[C@@H]1NC(=O)CN1C(=O)[C@@H](NC(=O)c2cc(C)c(O)c(C)c2)CN(C(=O)CO)c2ccccc21.
What is the InChIKey of N-[(3S)-5-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide?
The InChIKey is UFQVUOPLPCGCPI-OQYLILOHSA-N. The full InChI is InChI=1S/C28H32N4O9/c1-4-40-28-18(11-24(36)41-28)29-22(34)13-32-21-8-6-5-7-20(21)31(23(35)14-33)12-19(27(32)39)30-26(38)17-9-15(2)25(37)16(3)10-17/h5-10,18-19,28,33,37H,4,11-14H2,1-3H3,(H,29,34)(H,30,38)/t18-,19-,28?/m0/s1.
What are the key properties of N-[(3S)-5-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide?
N-[(3S)-5-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide has a molecular weight of 568.58 g/mol, XLogP of 0.27, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide is sourced from PubChem (CID 22954565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).