3-[[2-(3-benzamido-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid;N-[4-oxo-5-[2-oxo-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]ethyl]-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide

C57H58N8O14 — CID 158486302

IUPAC3-[[2-(3-benzamido-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid;N-[4-oxo-5-[2-oxo-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]ethyl]-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide
SMILESCCC(=O)N1CC(NC(=O)c2ccccc2)C(=O)N(CC(=O)NC(C=O)CC(=O)O)c2ccccc21.CCC(=O)N1CC(NC(=O)c2ccccc2)C(=O)N(CC(=O)NC2CC(=O)OC2OCc2ccccc2)c2ccccc21
InChIInChI=1S/C32H32N4O7.C25H26N4O7/c1-2-28(38)35-18-24(34-30(40)22-13-7-4-8-14-22)31(41)36(26-16-10-9-15-25(26)35)19-27(37)33-23-17-29(39)43-32(23)42-20-21-11-5-3-6-12-21;1-2-22(32)28-13-18(27-24(35)16-8-4-3-5-9-16)25(36)29(20-11-7-6-10-19(20)28)14-21(31)26-17(15-30)12-23(33)34/h3-16,23-24,32H,2,17-20H2,1H3,(H,33,37)(H,34,40);3-11,15,17-18H,2,12-14H2,1H3,(H,26,31)(H,27,35)(H,33,34)
InChIKeyHIDGZFKZFFDRIX-UHFFFAOYSA-N
MW1079.13 g/mol
LogP3.28
Rot. Bonds18

About 3-[[2-(3-benzamido-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid;N-[4-oxo-5-[2-oxo-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]ethyl]-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide

3-[[2-(3-benzamido-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid;N-[4-oxo-5-[2-oxo-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]ethyl]-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide (PubChem CID 158486302) has the molecular formula C57H58N8O14 and a molecular weight of 1079.13 g/mol. Its IUPAC name is 3-[[2-(3-benzamido-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid;N-[4-oxo-5-[2-oxo-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]ethyl]-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide.

Molecular Properties

Compound Name3-[[2-(3-benzamido-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid;N-[4-oxo-5-[2-oxo-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]ethyl]-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide
PubChem CID158486302
Molecular FormulaC57H58N8O14
Molecular Weight1079.13 g/mol
Exact Mass1078.41
IUPAC Name3-[[2-(3-benzamido-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid;N-[4-oxo-5-[2-oxo-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]ethyl]-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide
SMILESCCC(=O)N1CC(NC(=O)c2ccccc2)C(=O)N(CC(=O)NC(C=O)CC(=O)O)c2ccccc21.CCC(=O)N1CC(NC(=O)c2ccccc2)C(=O)N(CC(=O)NC2CC(=O)OC2OCc2ccccc2)c2ccccc21
InChIInChI=1S/C32H32N4O7.C25H26N4O7/c1-2-28(38)35-18-24(34-30(40)22-13-7-4-8-14-22)31(41)36(26-16-10-9-15-25(26)35)19-27(37)33-23-17-29(39)43-32(23)42-20-21-11-5-3-6-12-21;1-2-22(32)28-13-18(27-24(35)16-8-4-3-5-9-16)25(36)29(20-11-7-6-10-19(20)28)14-21(31)26-17(15-30)12-23(33)34/h3-16,23-24,32H,2,17-20H2,1H3,(H,33,37)(H,34,40);3-11,15,17-18H,2,12-14H2,1H3,(H,26,31)(H,27,35)(H,33,34)
InChIKeyHIDGZFKZFFDRIX-UHFFFAOYSA-N
XLogP3.28
TPSA287.54 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.13
LogP ≤ 53.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[[2-(3-benzamido-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid;N-[4-oxo-5-[2-oxo-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]ethyl]-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide 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 3-[[2-(3-benzamido-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid;N-[4-oxo-5-[2-oxo-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]ethyl]-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide?
The IUPAC name of 3-[[2-(3-benzamido-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid;N-[4-oxo-5-[2-oxo-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]ethyl]-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide (CID 158486302) is 3-[[2-(3-benzamido-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid;N-[4-oxo-5-[2-oxo-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]ethyl]-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide.
What is the SMILES notation for 3-[[2-(3-benzamido-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid;N-[4-oxo-5-[2-oxo-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]ethyl]-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide?
The canonical SMILES for 3-[[2-(3-benzamido-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid;N-[4-oxo-5-[2-oxo-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]ethyl]-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide is CCC(=O)N1CC(NC(=O)c2ccccc2)C(=O)N(CC(=O)NC(C=O)CC(=O)O)c2ccccc21.CCC(=O)N1CC(NC(=O)c2ccccc2)C(=O)N(CC(=O)NC2CC(=O)OC2OCc2ccccc2)c2ccccc21.
What is the InChIKey of 3-[[2-(3-benzamido-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid;N-[4-oxo-5-[2-oxo-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]ethyl]-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide?
The InChIKey is HIDGZFKZFFDRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O7.C25H26N4O7/c1-2-28(38)35-18-24(34-30(40)22-13-7-4-8-14-22)31(41)36(26-16-10-9-15-25(26)35)19-27(37)33-23-17-29(39)43-32(23)42-20-21-11-5-3-6-12-21;1-2-22(32)28-13-18(27-24(35)16-8-4-3-5-9-16)25(36)29(20-11-7-6-10-19(20)28)14-21(31)26-17(15-30)12-23(33)34/h3-16,23-24,32H,2,17-20H2,1H3,(H,33,37)(H,34,40);3-11,15,17-18H,2,12-14H2,1H3,(H,26,31)(H,27,35)(H,33,34).
What are the key properties of 3-[[2-(3-benzamido-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid;N-[4-oxo-5-[2-oxo-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]ethyl]-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide?
3-[[2-(3-benzamido-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid;N-[4-oxo-5-[2-oxo-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]ethyl]-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide has a molecular weight of 1079.13 g/mol, XLogP of 3.28, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-benzamido-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid;N-[4-oxo-5-[2-oxo-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]ethyl]-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide is sourced from PubChem (CID 158486302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).