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

C30H33N3O — CID 51348952

IUPACtrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-prop-1-ynylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide
SMILESCC#Cc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1
InChIInChI=1S/C30H33N3O/c1-4-8-22-10-12-23(13-11-22)24-14-16-25(17-15-24)33(20-28(31)21(3)5-2)30(34)27-19-26(27)29-9-6-7-18-32-29/h6-7,9-18,21,26-28H,5,19-20,31H2,1-3H3/t21-,26+,27+,28+/m0/s1
InChIKeyBRUUSIKJAXIKJP-RFNYNIMXSA-N
MW451.61 g/mol
LogP5.63
Rot. Bonds8

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

trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-prop-1-ynylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide (PubChem CID 51348952) has the molecular formula C30H33N3O and a molecular weight of 451.61 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-prop-1-ynylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-prop-1-ynylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide
PubChem CID51348952
Molecular FormulaC30H33N3O
Molecular Weight451.61 g/mol
Exact Mass451.26
IUPAC Nametrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-prop-1-ynylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide
SMILESCC#Cc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1
InChIInChI=1S/C30H33N3O/c1-4-8-22-10-12-23(13-11-22)24-14-16-25(17-15-24)33(20-28(31)21(3)5-2)30(34)27-19-26(27)29-9-6-7-18-32-29/h6-7,9-18,21,26-28H,5,19-20,31H2,1-3H3/t21-,26+,27+,28+/m0/s1
InChIKeyBRUUSIKJAXIKJP-RFNYNIMXSA-N
XLogP5.63
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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-prop-1-ynylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-prop-1-ynylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide (CID 51348952) is trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-prop-1-ynylphenyl)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-prop-1-ynylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-prop-1-ynylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide is CC#Cc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.
What is the InChIKey of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-prop-1-ynylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
The InChIKey is BRUUSIKJAXIKJP-RFNYNIMXSA-N. The full InChI is InChI=1S/C30H33N3O/c1-4-8-22-10-12-23(13-11-22)24-14-16-25(17-15-24)33(20-28(31)21(3)5-2)30(34)27-19-26(27)29-9-6-7-18-32-29/h6-7,9-18,21,26-28H,5,19-20,31H2,1-3H3/t21-,26+,27+,28+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-prop-1-ynylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-prop-1-ynylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide has a molecular weight of 451.61 g/mol, XLogP of 5.63, 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-(4-prop-1-ynylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 51348952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).