benzyl N-[1-(benzotriazol-1-yl)-2-(2-benzoylanilino)-2-oxoethyl]carbamate

C29H23N5O4 — CID 10029167

IUPACbenzyl N-[1-(benzotriazol-1-yl)-2-(2-benzoylanilino)-2-oxoethyl]carbamate
SMILESO=C(NC(C(=O)Nc1ccccc1C(=O)c1ccccc1)n1nnc2ccccc21)OCc1ccccc1
InChIInChI=1S/C29H23N5O4/c35-26(21-13-5-2-6-14-21)22-15-7-8-16-23(22)30-28(36)27(34-25-18-10-9-17-24(25)32-33-34)31-29(37)38-19-20-11-3-1-4-12-20/h1-18,27H,19H2,(H,30,36)(H,31,37)
InChIKeyOUOBWKSGAOBLRC-UHFFFAOYSA-N
MW505.53 g/mol
LogP4.73
Rot. Bonds8

About benzyl N-[1-(benzotriazol-1-yl)-2-(2-benzoylanilino)-2-oxoethyl]carbamate

benzyl N-[1-(benzotriazol-1-yl)-2-(2-benzoylanilino)-2-oxoethyl]carbamate (PubChem CID 10029167) has the molecular formula C29H23N5O4 and a molecular weight of 505.53 g/mol. Its IUPAC name is benzyl N-[1-(benzotriazol-1-yl)-2-(2-benzoylanilino)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(benzotriazol-1-yl)-2-(2-benzoylanilino)-2-oxoethyl]carbamate
PubChem CID10029167
Molecular FormulaC29H23N5O4
Molecular Weight505.53 g/mol
Exact Mass505.18
IUPAC Namebenzyl N-[1-(benzotriazol-1-yl)-2-(2-benzoylanilino)-2-oxoethyl]carbamate
SMILESO=C(NC(C(=O)Nc1ccccc1C(=O)c1ccccc1)n1nnc2ccccc21)OCc1ccccc1
InChIInChI=1S/C29H23N5O4/c35-26(21-13-5-2-6-14-21)22-15-7-8-16-23(22)30-28(36)27(34-25-18-10-9-17-24(25)32-33-34)31-29(37)38-19-20-11-3-1-4-12-20/h1-18,27H,19H2,(H,30,36)(H,31,37)
InChIKeyOUOBWKSGAOBLRC-UHFFFAOYSA-N
XLogP4.73
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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2-(benzotriazol-1-yl)-2-(phenoxycarbonylamino)acetic acid
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benzyl N-[1-amino-2-(2-benzoyl-4-methylanilino)-2-oxoethyl]carbamate
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benzyl N-[(1S)-2-[2-benzoyl-5-[2-(benzylamino)-1-hydroxyethyl]anilino]-2-oxo-1-phenylethyl]carbamate
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methyl 2-[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate
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CID 158145211
benzyl N-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(benzotriazol-1-yl)-2-(2-benzoylanilino)-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[1-(benzotriazol-1-yl)-2-(2-benzoylanilino)-2-oxoethyl]carbamate (CID 10029167) is benzyl N-[1-(benzotriazol-1-yl)-2-(2-benzoylanilino)-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[1-(benzotriazol-1-yl)-2-(2-benzoylanilino)-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[1-(benzotriazol-1-yl)-2-(2-benzoylanilino)-2-oxoethyl]carbamate is O=C(NC(C(=O)Nc1ccccc1C(=O)c1ccccc1)n1nnc2ccccc21)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-(benzotriazol-1-yl)-2-(2-benzoylanilino)-2-oxoethyl]carbamate?
The InChIKey is OUOBWKSGAOBLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O4/c35-26(21-13-5-2-6-14-21)22-15-7-8-16-23(22)30-28(36)27(34-25-18-10-9-17-24(25)32-33-34)31-29(37)38-19-20-11-3-1-4-12-20/h1-18,27H,19H2,(H,30,36)(H,31,37).
What are the key properties of benzyl N-[1-(benzotriazol-1-yl)-2-(2-benzoylanilino)-2-oxoethyl]carbamate?
benzyl N-[1-(benzotriazol-1-yl)-2-(2-benzoylanilino)-2-oxoethyl]carbamate has a molecular weight of 505.53 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(benzotriazol-1-yl)-2-(2-benzoylanilino)-2-oxoethyl]carbamate is sourced from PubChem (CID 10029167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).