benzyl N-[(2S)-1-[[2-(benzotriazol-1-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C25H23N5O4 — CID 71606135

IUPACbenzyl N-[(2S)-1-[[2-(benzotriazol-1-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)NCC(=O)n1nnc2ccccc21)OCc1ccccc1
InChIInChI=1S/C25H23N5O4/c31-23(30-22-14-8-7-13-20(22)28-29-30)16-26-24(32)21(15-18-9-3-1-4-10-18)27-25(33)34-17-19-11-5-2-6-12-19/h1-14,21H,15-17H2,(H,26,32)(H,27,33)/t21-/m0/s1
InChIKeyXSMCDVIMBLNQCO-NRFANRHFSA-N
MW457.49 g/mol
LogP2.73
Rot. Bonds8

About benzyl N-[(2S)-1-[[2-(benzotriazol-1-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[[2-(benzotriazol-1-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 71606135) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[2-(benzotriazol-1-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[2-(benzotriazol-1-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID71606135
Molecular FormulaC25H23N5O4
Molecular Weight457.49 g/mol
Exact Mass457.18
IUPAC Namebenzyl N-[(2S)-1-[[2-(benzotriazol-1-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)NCC(=O)n1nnc2ccccc21)OCc1ccccc1
InChIInChI=1S/C25H23N5O4/c31-23(30-22-14-8-7-13-20(22)28-29-30)16-26-24(32)21(15-18-9-3-1-4-10-18)27-25(33)34-17-19-11-5-2-6-12-19/h1-14,21H,15-17H2,(H,26,32)(H,27,33)/t21-/m0/s1
InChIKeyXSMCDVIMBLNQCO-NRFANRHFSA-N
XLogP2.73
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[2-(benzotriazol-1-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[2-(benzotriazol-1-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 71606135) is benzyl N-[(2S)-1-[[2-(benzotriazol-1-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[2-(benzotriazol-1-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[2-(benzotriazol-1-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)C(=O)NCC(=O)n1nnc2ccccc21)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[2-(benzotriazol-1-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is XSMCDVIMBLNQCO-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23N5O4/c31-23(30-22-14-8-7-13-20(22)28-29-30)16-26-24(32)21(15-18-9-3-1-4-10-18)27-25(33)34-17-19-11-5-2-6-12-19/h1-14,21H,15-17H2,(H,26,32)(H,27,33)/t21-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[2-(benzotriazol-1-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[2-(benzotriazol-1-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 457.49 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[2-(benzotriazol-1-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 71606135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).