3-[1-(3-ethoxy-3-oxopropyl)-7-[[2-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutan-2-yl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid

C36H41N5O8 — CID 20871446

IUPAC3-[1-(3-ethoxy-3-oxopropyl)-7-[[2-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutan-2-yl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
SMILESCCOC(=O)CCN1C(=O)CN(CCC(=O)O)C(=O)c2cc(NC(C)(C)C(=O)Cc3ccc(NC(=O)Nc4ccccc4C)cc3)ccc21
InChIInChI=1S/C36H41N5O8/c1-5-49-33(46)17-19-41-29-15-14-26(21-27(29)34(47)40(22-31(41)43)18-16-32(44)45)39-36(3,4)30(42)20-24-10-12-25(13-11-24)37-35(48)38-28-9-7-6-8-23(28)2/h6-15,21,39H,5,16-20,22H2,1-4H3,(H,44,45)(H2,37,38,48)
InChIKeyQVUYKHBTUOCWQV-UHFFFAOYSA-N
MW671.75 g/mol
LogP4.86
Rot. Bonds14

About 3-[1-(3-ethoxy-3-oxopropyl)-7-[[2-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutan-2-yl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid

3-[1-(3-ethoxy-3-oxopropyl)-7-[[2-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutan-2-yl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid (PubChem CID 20871446) has the molecular formula C36H41N5O8 and a molecular weight of 671.75 g/mol. Its IUPAC name is 3-[1-(3-ethoxy-3-oxopropyl)-7-[[2-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutan-2-yl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-ethoxy-3-oxopropyl)-7-[[2-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutan-2-yl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
PubChem CID20871446
Molecular FormulaC36H41N5O8
Molecular Weight671.75 g/mol
Exact Mass671.30
IUPAC Name3-[1-(3-ethoxy-3-oxopropyl)-7-[[2-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutan-2-yl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
SMILESCCOC(=O)CCN1C(=O)CN(CCC(=O)O)C(=O)c2cc(NC(C)(C)C(=O)Cc3ccc(NC(=O)Nc4ccccc4C)cc3)ccc21
InChIInChI=1S/C36H41N5O8/c1-5-49-33(46)17-19-41-29-15-14-26(21-27(29)34(47)40(22-31(41)43)18-16-32(44)45)39-36(3,4)30(42)20-24-10-12-25(13-11-24)37-35(48)38-28-9-7-6-8-23(28)2/h6-15,21,39H,5,16-20,22H2,1-4H3,(H,44,45)(H2,37,38,48)
InChIKeyQVUYKHBTUOCWQV-UHFFFAOYSA-N
XLogP4.86
TPSA174.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.75
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[1-(3-ethoxy-3-oxopropyl)-7-[[2-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutan-2-yl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid with MolForge

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Related Compounds

ethane;3-[7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
CID 162222365
ethane;3-[1-methyl-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
CID 158048310
ethane;3-[7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-1-(oxolan-2-ylmethyl)-3H-1,4-benzodiazepin-4-yl]propanoic acid
CID 158881075
3-[1-methyl-7-[[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
CID 20616285
3-[1-methyl-7-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
CID 20616289
2-[1-(2-carboxyethyl)-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanedioic acid
CID 20616160
5-[1-methyl-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]pentanoic acid
CID 20616436
3-[7-[[2-[4-[(2-bromophenyl)carbamoylamino]phenyl]acetyl]amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
CID 20616356
ethyl 3-(2,5-dioxo-1-prop-2-enyl-3H-1,4-benzodiazepin-4-yl)propanoate
CID 70067095
4-[3-ethoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 20616422
3-[[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid
CID 18667707
ethane;4-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 158565668

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-ethoxy-3-oxopropyl)-7-[[2-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutan-2-yl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(3-ethoxy-3-oxopropyl)-7-[[2-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutan-2-yl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid (CID 20871446) is 3-[1-(3-ethoxy-3-oxopropyl)-7-[[2-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutan-2-yl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-ethoxy-3-oxopropyl)-7-[[2-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutan-2-yl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-ethoxy-3-oxopropyl)-7-[[2-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutan-2-yl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid is CCOC(=O)CCN1C(=O)CN(CCC(=O)O)C(=O)c2cc(NC(C)(C)C(=O)Cc3ccc(NC(=O)Nc4ccccc4C)cc3)ccc21.
What is the InChIKey of 3-[1-(3-ethoxy-3-oxopropyl)-7-[[2-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutan-2-yl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?
The InChIKey is QVUYKHBTUOCWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O8/c1-5-49-33(46)17-19-41-29-15-14-26(21-27(29)34(47)40(22-31(41)43)18-16-32(44)45)39-36(3,4)30(42)20-24-10-12-25(13-11-24)37-35(48)38-28-9-7-6-8-23(28)2/h6-15,21,39H,5,16-20,22H2,1-4H3,(H,44,45)(H2,37,38,48).
What are the key properties of 3-[1-(3-ethoxy-3-oxopropyl)-7-[[2-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutan-2-yl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?
3-[1-(3-ethoxy-3-oxopropyl)-7-[[2-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutan-2-yl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid has a molecular weight of 671.75 g/mol, XLogP of 4.86, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-ethoxy-3-oxopropyl)-7-[[2-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutan-2-yl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid is sourced from PubChem (CID 20871446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).