N-[(2S)-1-(benzhydrylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide

C29H25N5O2 — CID 5273828

IUPACN-[(2S)-1-(benzhydrylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)[C@H](Cc1ccccc1)NC(=O)n1nnc2ccccc21
InChIInChI=1S/C29H25N5O2/c35-28(31-27(22-14-6-2-7-15-22)23-16-8-3-9-17-23)25(20-21-12-4-1-5-13-21)30-29(36)34-26-19-11-10-18-24(26)32-33-34/h1-19,25,27H,20H2,(H,30,36)(H,31,35)/t25-/m0/s1
InChIKeyXRANFMZQMGBCBL-VWLOTQADSA-N
MW475.55 g/mol
LogP4.51
Rot. Bonds7

About N-[(2S)-1-(benzhydrylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide

N-[(2S)-1-(benzhydrylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide (PubChem CID 5273828) has the molecular formula C29H25N5O2 and a molecular weight of 475.55 g/mol. Its IUPAC name is N-[(2S)-1-(benzhydrylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(benzhydrylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide
PubChem CID5273828
Molecular FormulaC29H25N5O2
Molecular Weight475.55 g/mol
Exact Mass475.20
IUPAC NameN-[(2S)-1-(benzhydrylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)[C@H](Cc1ccccc1)NC(=O)n1nnc2ccccc21
InChIInChI=1S/C29H25N5O2/c35-28(31-27(22-14-6-2-7-15-22)23-16-8-3-9-17-23)25(20-21-12-4-1-5-13-21)30-29(36)34-26-19-11-10-18-24(26)32-33-34/h1-19,25,27H,20H2,(H,30,36)(H,31,35)/t25-/m0/s1
InChIKeyXRANFMZQMGBCBL-VWLOTQADSA-N
XLogP4.51
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(benzhydrylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide?
The IUPAC name of N-[(2S)-1-(benzhydrylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide (CID 5273828) is N-[(2S)-1-(benzhydrylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-(benzhydrylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide?
The canonical SMILES for N-[(2S)-1-(benzhydrylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide is O=C(NC(c1ccccc1)c1ccccc1)[C@H](Cc1ccccc1)NC(=O)n1nnc2ccccc21.
What is the InChIKey of N-[(2S)-1-(benzhydrylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide?
The InChIKey is XRANFMZQMGBCBL-VWLOTQADSA-N. The full InChI is InChI=1S/C29H25N5O2/c35-28(31-27(22-14-6-2-7-15-22)23-16-8-3-9-17-23)25(20-21-12-4-1-5-13-21)30-29(36)34-26-19-11-10-18-24(26)32-33-34/h1-19,25,27H,20H2,(H,30,36)(H,31,35)/t25-/m0/s1.
What are the key properties of N-[(2S)-1-(benzhydrylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide?
N-[(2S)-1-(benzhydrylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide has a molecular weight of 475.55 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(benzhydrylamino)-1-oxo-3-phenylpropan-2-yl]benzotriazole-1-carboxamide is sourced from PubChem (CID 5273828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).