benzyl 4-[2-[(3-benzoylbenzoyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate

C30H31N3O6 — CID 4605541

IUPACbenzyl 4-[2-[(3-benzoylbenzoyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
SMILESO=C(NC(CO)C(=O)N1CCCN(C(=O)OCc2ccccc2)CC1)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C30H31N3O6/c34-20-26(31-28(36)25-14-7-13-24(19-25)27(35)23-11-5-2-6-12-23)29(37)32-15-8-16-33(18-17-32)30(38)39-21-22-9-3-1-4-10-22/h1-7,9-14,19,26,34H,8,15-18,20-21H2,(H,31,36)
InChIKeyVENBIOYPTCUYOP-UHFFFAOYSA-N
MW529.59 g/mol
LogP2.88
Rot. Bonds8

About benzyl 4-[2-[(3-benzoylbenzoyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate

benzyl 4-[2-[(3-benzoylbenzoyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate (PubChem CID 4605541) has the molecular formula C30H31N3O6 and a molecular weight of 529.59 g/mol. Its IUPAC name is benzyl 4-[2-[(3-benzoylbenzoyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-[(3-benzoylbenzoyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
PubChem CID4605541
Molecular FormulaC30H31N3O6
Molecular Weight529.59 g/mol
Exact Mass529.22
IUPAC Namebenzyl 4-[2-[(3-benzoylbenzoyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
SMILESO=C(NC(CO)C(=O)N1CCCN(C(=O)OCc2ccccc2)CC1)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C30H31N3O6/c34-20-26(31-28(36)25-14-7-13-24(19-25)27(35)23-11-5-2-6-12-23)29(37)32-15-8-16-33(18-17-32)30(38)39-21-22-9-3-1-4-10-22/h1-7,9-14,19,26,34H,8,15-18,20-21H2,(H,31,36)
InChIKeyVENBIOYPTCUYOP-UHFFFAOYSA-N
XLogP2.88
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 4-[(2S)-3-hydroxy-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate
CID 6724406
benzyl 4-[(2S)-2-[(2,2-diphenylacetyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
CID 6723186
benzyl 4-[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]-1,4-diazepane-1-carboxylate
CID 3336506
benzyl 4-[(2S)-3-hydroxy-2-[(2-hydroxy-5-pyrrol-1-ylbenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate
CID 6723300
benzyl 4-[(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
CID 6724069
benzyl 4-[2-(9H-fluorene-9-carbonylamino)-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
CID 4097501
benzyl 4-[3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanoyl]-1,4-diazepane-1-carboxylate
CID 4290467
benzyl 4-[(2S)-3-hydroxy-2-(4-pyren-1-ylbutanoylamino)propanoyl]-1,4-diazepane-1-carboxylate
CID 6723000
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-benzoylbenzamide
CID 6723606
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
3-(aminomethyl)-N-(1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl)benzamide;hydrochloride
CID 119044825
benzyl 4-[(2S)-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoyl]-1,4-diazepane-1-carboxylate
CID 6723225

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[(3-benzoylbenzoyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl 4-[2-[(3-benzoylbenzoyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate (CID 4605541) is benzyl 4-[2-[(3-benzoylbenzoyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-[(3-benzoylbenzoyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl 4-[2-[(3-benzoylbenzoyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate is O=C(NC(CO)C(=O)N1CCCN(C(=O)OCc2ccccc2)CC1)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of benzyl 4-[2-[(3-benzoylbenzoyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is VENBIOYPTCUYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O6/c34-20-26(31-28(36)25-14-7-13-24(19-25)27(35)23-11-5-2-6-12-23)29(37)32-15-8-16-33(18-17-32)30(38)39-21-22-9-3-1-4-10-22/h1-7,9-14,19,26,34H,8,15-18,20-21H2,(H,31,36).
What are the key properties of benzyl 4-[2-[(3-benzoylbenzoyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate?
benzyl 4-[2-[(3-benzoylbenzoyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 529.59 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[(3-benzoylbenzoyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 4605541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).