benzyl N-[(2R)-2-(benzotriazole-1-carbonylamino)-3-phenylpropanoyl]carbamate

C24H21N5O4 — CID 26793026

IUPACbenzyl N-[(2R)-2-(benzotriazole-1-carbonylamino)-3-phenylpropanoyl]carbamate
SMILESO=C(NC(=O)[C@@H](Cc1ccccc1)NC(=O)n1nnc2ccccc21)OCc1ccccc1
InChIInChI=1S/C24H21N5O4/c30-22(26-24(32)33-16-18-11-5-2-6-12-18)20(15-17-9-3-1-4-10-17)25-23(31)29-21-14-8-7-13-19(21)27-28-29/h1-14,20H,15-16H2,(H,25,31)(H,26,30,32)/t20-/m1/s1
InChIKeyMJNUYYCVHXRXGU-HXUWFJFHSA-N
MW443.46 g/mol
LogP3.05
Rot. Bonds6

About benzyl N-[(2R)-2-(benzotriazole-1-carbonylamino)-3-phenylpropanoyl]carbamate

benzyl N-[(2R)-2-(benzotriazole-1-carbonylamino)-3-phenylpropanoyl]carbamate (PubChem CID 26793026) has the molecular formula C24H21N5O4 and a molecular weight of 443.46 g/mol. Its IUPAC name is benzyl N-[(2R)-2-(benzotriazole-1-carbonylamino)-3-phenylpropanoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-2-(benzotriazole-1-carbonylamino)-3-phenylpropanoyl]carbamate
PubChem CID26793026
Molecular FormulaC24H21N5O4
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC Namebenzyl N-[(2R)-2-(benzotriazole-1-carbonylamino)-3-phenylpropanoyl]carbamate
SMILESO=C(NC(=O)[C@@H](Cc1ccccc1)NC(=O)n1nnc2ccccc21)OCc1ccccc1
InChIInChI=1S/C24H21N5O4/c30-22(26-24(32)33-16-18-11-5-2-6-12-18)20(15-17-9-3-1-4-10-17)25-23(31)29-21-14-8-7-13-19(21)27-28-29/h1-14,20H,15-16H2,(H,25,31)(H,26,30,32)/t20-/m1/s1
InChIKeyMJNUYYCVHXRXGU-HXUWFJFHSA-N
XLogP3.05
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[(2R)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 40650676
benzyl N-[(2S)-1-[[(2R)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 26793499
benzyl N-[1-[(2-aminoacetyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22215001
benzyl N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 177394473
benzyl N-[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 44566009
benzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 26793946
benzyl N-[1-[(4-hydroxy-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 3364674
benzyl N-[1-[[1-(benzotriazol-1-yl)-3-methylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 5135401
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903
(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 6992454

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-2-(benzotriazole-1-carbonylamino)-3-phenylpropanoyl]carbamate?
The IUPAC name of benzyl N-[(2R)-2-(benzotriazole-1-carbonylamino)-3-phenylpropanoyl]carbamate (CID 26793026) is benzyl N-[(2R)-2-(benzotriazole-1-carbonylamino)-3-phenylpropanoyl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-2-(benzotriazole-1-carbonylamino)-3-phenylpropanoyl]carbamate?
The canonical SMILES for benzyl N-[(2R)-2-(benzotriazole-1-carbonylamino)-3-phenylpropanoyl]carbamate is O=C(NC(=O)[C@@H](Cc1ccccc1)NC(=O)n1nnc2ccccc21)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-2-(benzotriazole-1-carbonylamino)-3-phenylpropanoyl]carbamate?
The InChIKey is MJNUYYCVHXRXGU-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H21N5O4/c30-22(26-24(32)33-16-18-11-5-2-6-12-18)20(15-17-9-3-1-4-10-17)25-23(31)29-21-14-8-7-13-19(21)27-28-29/h1-14,20H,15-16H2,(H,25,31)(H,26,30,32)/t20-/m1/s1.
What are the key properties of benzyl N-[(2R)-2-(benzotriazole-1-carbonylamino)-3-phenylpropanoyl]carbamate?
benzyl N-[(2R)-2-(benzotriazole-1-carbonylamino)-3-phenylpropanoyl]carbamate has a molecular weight of 443.46 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-2-(benzotriazole-1-carbonylamino)-3-phenylpropanoyl]carbamate is sourced from PubChem (CID 26793026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).