trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-pyridin-2-ylcyclopropane-1-carboxamide

C27H31N3O — CID 118727634

IUPACtrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-pyridin-2-ylcyclopropane-1-carboxamide
SMILESCC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H31N3O/c1-3-19(2)25(28)18-30(27(31)24-17-23(24)26-11-7-8-16-29-26)22-14-12-21(13-15-22)20-9-5-4-6-10-20/h4-16,19,23-25H,3,17-18,28H2,1-2H3/t19-,23+,24+,25+/m0/s1
InChIKeyQJVJBCPIYYANNJ-ZPOKTZCFSA-N
MW413.57 g/mol
LogP5.26
Rot. Bonds8

About trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-pyridin-2-ylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-pyridin-2-ylcyclopropane-1-carboxamide (PubChem CID 118727634) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-pyridin-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-pyridin-2-ylcyclopropane-1-carboxamide
PubChem CID118727634
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC Nametrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-pyridin-2-ylcyclopropane-1-carboxamide
SMILESCC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H31N3O/c1-3-19(2)25(28)18-30(27(31)24-17-23(24)26-11-7-8-16-29-26)22-14-12-21(13-15-22)20-9-5-4-6-10-20/h4-16,19,23-25H,3,17-18,28H2,1-2H3/t19-,23+,24+,25+/m0/s1
InChIKeyQJVJBCPIYYANNJ-ZPOKTZCFSA-N
XLogP5.26
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-pyridin-2-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-pyridin-2-ylcyclopropane-1-carboxamide (CID 118727634) is trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-pyridin-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-pyridin-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-pyridin-2-ylcyclopropane-1-carboxamide is CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccn1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-pyridin-2-ylcyclopropane-1-carboxamide?
The InChIKey is QJVJBCPIYYANNJ-ZPOKTZCFSA-N. The full InChI is InChI=1S/C27H31N3O/c1-3-19(2)25(28)18-30(27(31)24-17-23(24)26-11-7-8-16-29-26)22-14-12-21(13-15-22)20-9-5-4-6-10-20/h4-16,19,23-25H,3,17-18,28H2,1-2H3/t19-,23+,24+,25+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-pyridin-2-ylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-pyridin-2-ylcyclopropane-1-carboxamide has a molecular weight of 413.57 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-pyridin-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 118727634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).