trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(hydroxymethyl)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide

C29H34N2O2 — CID 118727682

IUPACtrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(hydroxymethyl)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide
SMILESCC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(CO)cc2)cc1
InChIInChI=1S/C29H34N2O2/c1-3-20(2)28(30)18-31(29(33)27-17-26(27)24-7-5-4-6-8-24)25-15-13-23(14-16-25)22-11-9-21(19-32)10-12-22/h4-16,20,26-28,32H,3,17-19,30H2,1-2H3/t20-,26-,27+,28+/m0/s1
InChIKeyDNGHAXMJFHLUFA-JQAQQEILSA-N
MW442.60 g/mol
LogP5.36
Rot. Bonds9

About trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(hydroxymethyl)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(hydroxymethyl)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 118727682) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(hydroxymethyl)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(hydroxymethyl)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID118727682
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Nametrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(hydroxymethyl)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide
SMILESCC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(CO)cc2)cc1
InChIInChI=1S/C29H34N2O2/c1-3-20(2)28(30)18-31(29(33)27-17-26(27)24-7-5-4-6-8-24)25-15-13-23(14-16-25)22-11-9-21(19-32)10-12-22/h4-16,20,26-28,32H,3,17-19,30H2,1-2H3/t20-,26-,27+,28+/m0/s1
InChIKeyDNGHAXMJFHLUFA-JQAQQEILSA-N
XLogP5.36
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 55.36
H-Bond Donors ≤ 52
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-[4-(hydroxymethyl)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(hydroxymethyl)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide (CID 118727682) is trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(hydroxymethyl)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(hydroxymethyl)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(hydroxymethyl)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide is CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(CO)cc2)cc1.
What is the InChIKey of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(hydroxymethyl)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is DNGHAXMJFHLUFA-JQAQQEILSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-3-20(2)28(30)18-31(29(33)27-17-26(27)24-7-5-4-6-8-24)25-15-13-23(14-16-25)22-11-9-21(19-32)10-12-22/h4-16,20,26-28,32H,3,17-19,30H2,1-2H3/t20-,26-,27+,28+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(hydroxymethyl)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(hydroxymethyl)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 442.60 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 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-(hydroxymethyl)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 118727682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).