benzyl N-[3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamate

C27H27N5O2 — CID 90205202

IUPACbenzyl N-[3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamate
SMILESCC[C@]1(N)C[C@H]1c1ccc(-n2cc(-c3cccc(NC(=O)OCc4ccccc4)c3)nn2)cc1
InChIInChI=1S/C27H27N5O2/c1-2-27(28)16-24(27)20-11-13-23(14-12-20)32-17-25(30-31-32)21-9-6-10-22(15-21)29-26(33)34-18-19-7-4-3-5-8-19/h3-15,17,24H,2,16,18,28H2,1H3,(H,29,33)/t24-,27-/m0/s1
InChIKeyVKODTRKLXPGHKY-IGKIAQTJSA-N
MW453.55 g/mol
LogP5.28
Rot. Bonds7

About benzyl N-[3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamate

benzyl N-[3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamate (PubChem CID 90205202) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is benzyl N-[3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamate
PubChem CID90205202
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Namebenzyl N-[3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamate
SMILESCC[C@]1(N)C[C@H]1c1ccc(-n2cc(-c3cccc(NC(=O)OCc4ccccc4)c3)nn2)cc1
InChIInChI=1S/C27H27N5O2/c1-2-27(28)16-24(27)20-11-13-23(14-12-20)32-17-25(30-31-32)21-9-6-10-22(15-21)29-26(33)34-18-19-7-4-3-5-8-19/h3-15,17,24H,2,16,18,28H2,1H3,(H,29,33)/t24-,27-/m0/s1
InChIKeyVKODTRKLXPGHKY-IGKIAQTJSA-N
XLogP5.28
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.55
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[3-[1-[4-(2-amino-2-ethylcyclopropyl)phenyl]triazol-4-yl]phenyl]carbamate
CID 118483890
[3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamic acid;hydrochloride
CID 90205135
benzyl N-[3-[2-[4-[(1S,2S)-2-amino-2-(naphthalen-2-ylmethyl)cyclopropyl]phenyl]acetyl]phenyl]carbamate
CID 161463395
benzyl N-[4-(tetrazol-1-yl)phenyl]carbamate
CID 122584873
N-[3-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]benzamide
CID 90205042
benzyl N-[3-(4-aminophenyl)phenyl]carbamate;hydrochloride
CID 76853740
benzyl N-[5-[[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid
CID 118483837
benzyl N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamate
CID 110643709
methyl 8-[3-[1-(4-tert-butylphenyl)triazol-4-yl]anilino]-8-oxooctanoate
CID 46180685
2-(dimethylamino)-N-[4-[4-[3-[1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]acetamide
CID 24963748
benzyl N-[3-(5-carbamoyl-1H-indazol-3-yl)phenyl]carbamate
CID 11176634
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamate?
The IUPAC name of benzyl N-[3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamate (CID 90205202) is benzyl N-[3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamate?
The canonical SMILES for benzyl N-[3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamate is CC[C@]1(N)C[C@H]1c1ccc(-n2cc(-c3cccc(NC(=O)OCc4ccccc4)c3)nn2)cc1.
What is the InChIKey of benzyl N-[3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamate?
The InChIKey is VKODTRKLXPGHKY-IGKIAQTJSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-2-27(28)16-24(27)20-11-13-23(14-12-20)32-17-25(30-31-32)21-9-6-10-22(15-21)29-26(33)34-18-19-7-4-3-5-8-19/h3-15,17,24H,2,16,18,28H2,1H3,(H,29,33)/t24-,27-/m0/s1.
What are the key properties of benzyl N-[3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamate?
benzyl N-[3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamate has a molecular weight of 453.55 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 90205202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).