N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyrazin-2-ylcyclopropane-1-carboxamide

C29H36N4O — CID 51349220

IUPACN-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyrazin-2-ylcyclopropane-1-carboxamide
SMILESCCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)C3CC3c3cnccn3)cc2)cc1
InChIInChI=1S/C29H36N4O/c1-4-6-21-7-9-22(10-8-21)23-11-13-24(14-12-23)33(19-27(30)20(3)5-2)29(34)26-17-25(26)28-18-31-15-16-32-28/h7-16,18,20,25-27H,4-6,17,19,30H2,1-3H3/t20-,25?,26?,27+/m0/s1
InChIKeyIXONRRPQUXQOPR-NBEIFDRLSA-N
MW456.63 g/mol
LogP5.61
Rot. Bonds10

About N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyrazin-2-ylcyclopropane-1-carboxamide

N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyrazin-2-ylcyclopropane-1-carboxamide (PubChem CID 51349220) has the molecular formula C29H36N4O and a molecular weight of 456.63 g/mol. Its IUPAC name is N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyrazin-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyrazin-2-ylcyclopropane-1-carboxamide
PubChem CID51349220
Molecular FormulaC29H36N4O
Molecular Weight456.63 g/mol
Exact Mass456.29
IUPAC NameN-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyrazin-2-ylcyclopropane-1-carboxamide
SMILESCCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)C3CC3c3cnccn3)cc2)cc1
InChIInChI=1S/C29H36N4O/c1-4-6-21-7-9-22(10-8-21)23-11-13-24(14-12-23)33(19-27(30)20(3)5-2)29(34)26-17-25(26)28-18-31-15-16-32-28/h7-16,18,20,25-27H,4-6,17,19,30H2,1-3H3/t20-,25?,26?,27+/m0/s1
InChIKeyIXONRRPQUXQOPR-NBEIFDRLSA-N
XLogP5.61
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyrazin-2-ylcyclopropane-1-carboxamide?
The IUPAC name of N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyrazin-2-ylcyclopropane-1-carboxamide (CID 51349220) is N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyrazin-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyrazin-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyrazin-2-ylcyclopropane-1-carboxamide is CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)C3CC3c3cnccn3)cc2)cc1.
What is the InChIKey of N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyrazin-2-ylcyclopropane-1-carboxamide?
The InChIKey is IXONRRPQUXQOPR-NBEIFDRLSA-N. The full InChI is InChI=1S/C29H36N4O/c1-4-6-21-7-9-22(10-8-21)23-11-13-24(14-12-23)33(19-27(30)20(3)5-2)29(34)26-17-25(26)28-18-31-15-16-32-28/h7-16,18,20,25-27H,4-6,17,19,30H2,1-3H3/t20-,25?,26?,27+/m0/s1.
What are the key properties of N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyrazin-2-ylcyclopropane-1-carboxamide?
N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyrazin-2-ylcyclopropane-1-carboxamide has a molecular weight of 456.63 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyrazin-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 51349220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).