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

C28H33N3O2 — CID 155525986

IUPACtrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide
SMILESCC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccn1)c1ccc(-c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H33N3O2/c1-4-19(2)26(29)18-31(28(32)25-17-24(25)27-7-5-6-16-30-27)22-12-8-20(9-13-22)21-10-14-23(33-3)15-11-21/h5-16,19,24-26H,4,17-18,29H2,1-3H3/t19-,24+,25+,26+/m0/s1
InChIKeyWYLDRFZNYCDIDU-HCRCJJAXSA-N
MW443.59 g/mol
LogP5.27
Rot. Bonds9

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

trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide (PubChem CID 155525986) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide
PubChem CID155525986
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Nametrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide
SMILESCC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccn1)c1ccc(-c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H33N3O2/c1-4-19(2)26(29)18-31(28(32)25-17-24(25)27-7-5-6-16-30-27)22-12-8-20(9-13-22)21-10-14-23(33-3)15-11-21/h5-16,19,24-26H,4,17-18,29H2,1-3H3/t19-,24+,25+,26+/m0/s1
InChIKeyWYLDRFZNYCDIDU-HCRCJJAXSA-N
XLogP5.27
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(4-methoxyphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide (CID 155525986) is trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide is CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccn1)c1ccc(-c2ccc(OC)cc2)cc1.
What is the InChIKey of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
The InChIKey is WYLDRFZNYCDIDU-HCRCJJAXSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-4-19(2)26(29)18-31(28(32)25-17-24(25)27-7-5-6-16-30-27)22-12-8-20(9-13-22)21-10-14-23(33-3)15-11-21/h5-16,19,24-26H,4,17-18,29H2,1-3H3/t19-,24+,25+,26+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide has a molecular weight of 443.59 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 155525986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).