2-(tritylamino)-N-[(1S,2S)-2-[[2-(tritylamino)acetyl]amino]cyclohexyl]acetamide

C48H48N4O2 — CID 96582243

IUPAC2-(tritylamino)-N-[(1S,2S)-2-[[2-(tritylamino)acetyl]amino]cyclohexyl]acetamide
SMILESO=C(CNC(c1ccccc1)(c1ccccc1)c1ccccc1)N[C@H]1CCCC[C@@H]1NC(=O)CNC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H48N4O2/c53-45(35-49-47(37-21-7-1-8-22-37,38-23-9-2-10-24-38)39-25-11-3-12-26-39)51-43-33-19-20-34-44(43)52-46(54)36-50-48(40-27-13-4-14-28-40,41-29-15-5-16-30-41)42-31-17-6-18-32-42/h1-18,21-32,43-44,49-50H,19-20,33-36H2,(H,51,53)(H,52,54)/t43-,44-/m0/s1
InChIKeyZZKCTZWBXPGUEP-CXNSMIOJSA-N
MW712.94 g/mol
LogP7.69
Rot. Bonds14

About 2-(tritylamino)-N-[(1S,2S)-2-[[2-(tritylamino)acetyl]amino]cyclohexyl]acetamide

2-(tritylamino)-N-[(1S,2S)-2-[[2-(tritylamino)acetyl]amino]cyclohexyl]acetamide (PubChem CID 96582243) has the molecular formula C48H48N4O2 and a molecular weight of 712.94 g/mol. Its IUPAC name is 2-(tritylamino)-N-[(1S,2S)-2-[[2-(tritylamino)acetyl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(tritylamino)-N-[(1S,2S)-2-[[2-(tritylamino)acetyl]amino]cyclohexyl]acetamide
PubChem CID96582243
Molecular FormulaC48H48N4O2
Molecular Weight712.94 g/mol
Exact Mass712.38
IUPAC Name2-(tritylamino)-N-[(1S,2S)-2-[[2-(tritylamino)acetyl]amino]cyclohexyl]acetamide
SMILESO=C(CNC(c1ccccc1)(c1ccccc1)c1ccccc1)N[C@H]1CCCC[C@@H]1NC(=O)CNC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H48N4O2/c53-45(35-49-47(37-21-7-1-8-22-37,38-23-9-2-10-24-38)39-25-11-3-12-26-39)51-43-33-19-20-34-44(43)52-46(54)36-50-48(40-27-13-4-14-28-40,41-29-15-5-16-30-41)42-31-17-6-18-32-42/h1-18,21-32,43-44,49-50H,19-20,33-36H2,(H,51,53)(H,52,54)/t43-,44-/m0/s1
InChIKeyZZKCTZWBXPGUEP-CXNSMIOJSA-N
XLogP7.69
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.94
LogP ≤ 57.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-N-[(1S,2S)-2-[(2-phenylacetyl)amino]cyclohexyl]acetamide
CID 1011315
N-[2-(tritylamino)cyclohexyl]benzamide
CID 71814998
2-phenylsulfanyl-N-[(2R)-2-[(2-phenylsulfanylacetyl)amino]cyclohexyl]acetamide
CID 126728987
methyl 2-(tritylamino)acetate
CID 637611
N-cyclopropyl-2-[(1-hydroxy-2-phenylpropan-2-yl)amino]acetamide
CID 115619639
2-(benzhydrylamino)-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8548615
benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate
CID 68827567
2-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 51965737
(3S)-4,4,4-trifluoro-3-hydroxy-N-[(1S,2R)-2-hydroxycyclopentyl]-3-phenylbutanamide
CID 124725022
N-[2-(cyclohexylamino)-2-oxoethyl]-3-hydroxy-3-phenylbutanamide
CID 110025114
N-[2-oxo-2-[[(1R,2S)-2-[(4-phenylbenzenecarbothioyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 87590841
N-[2-[[2-(aminomethyl)cyclohexyl]amino]-2-oxoethyl]benzamide;hydrochloride
CID 119611319

Frequently Asked Questions

What is the IUPAC name of 2-(tritylamino)-N-[(1S,2S)-2-[[2-(tritylamino)acetyl]amino]cyclohexyl]acetamide?
The IUPAC name of 2-(tritylamino)-N-[(1S,2S)-2-[[2-(tritylamino)acetyl]amino]cyclohexyl]acetamide (CID 96582243) is 2-(tritylamino)-N-[(1S,2S)-2-[[2-(tritylamino)acetyl]amino]cyclohexyl]acetamide.
What is the SMILES notation for 2-(tritylamino)-N-[(1S,2S)-2-[[2-(tritylamino)acetyl]amino]cyclohexyl]acetamide?
The canonical SMILES for 2-(tritylamino)-N-[(1S,2S)-2-[[2-(tritylamino)acetyl]amino]cyclohexyl]acetamide is O=C(CNC(c1ccccc1)(c1ccccc1)c1ccccc1)N[C@H]1CCCC[C@@H]1NC(=O)CNC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(tritylamino)-N-[(1S,2S)-2-[[2-(tritylamino)acetyl]amino]cyclohexyl]acetamide?
The InChIKey is ZZKCTZWBXPGUEP-CXNSMIOJSA-N. The full InChI is InChI=1S/C48H48N4O2/c53-45(35-49-47(37-21-7-1-8-22-37,38-23-9-2-10-24-38)39-25-11-3-12-26-39)51-43-33-19-20-34-44(43)52-46(54)36-50-48(40-27-13-4-14-28-40,41-29-15-5-16-30-41)42-31-17-6-18-32-42/h1-18,21-32,43-44,49-50H,19-20,33-36H2,(H,51,53)(H,52,54)/t43-,44-/m0/s1.
What are the key properties of 2-(tritylamino)-N-[(1S,2S)-2-[[2-(tritylamino)acetyl]amino]cyclohexyl]acetamide?
2-(tritylamino)-N-[(1S,2S)-2-[[2-(tritylamino)acetyl]amino]cyclohexyl]acetamide has a molecular weight of 712.94 g/mol, XLogP of 7.69, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tritylamino)-N-[(1S,2S)-2-[[2-(tritylamino)acetyl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 96582243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).