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

C30H36N2O2 — CID 118727680

IUPACtrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide
SMILESCC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(COC)cc2)cc1
InChIInChI=1S/C30H36N2O2/c1-4-21(2)29(31)19-32(30(33)28-18-27(28)25-8-6-5-7-9-25)26-16-14-24(15-17-26)23-12-10-22(11-13-23)20-34-3/h5-17,21,27-29H,4,18-20,31H2,1-3H3/t21-,27-,28+,29+/m0/s1
InChIKeyQGKHNXMPOACHGP-AGMJPXHESA-N
MW456.63 g/mol
LogP6.01
Rot. Bonds10

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

trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 118727680) has the molecular formula C30H36N2O2 and a molecular weight of 456.63 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID118727680
Molecular FormulaC30H36N2O2
Molecular Weight456.63 g/mol
Exact Mass456.28
IUPAC Nametrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide
SMILESCC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(COC)cc2)cc1
InChIInChI=1S/C30H36N2O2/c1-4-21(2)29(31)19-32(30(33)28-18-27(28)25-8-6-5-7-9-25)26-16-14-24(15-17-26)23-12-10-22(11-13-23)20-34-3/h5-17,21,27-29H,4,18-20,31H2,1-3H3/t21-,27-,28+,29+/m0/s1
InChIKeyQGKHNXMPOACHGP-AGMJPXHESA-N
XLogP6.01
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 56.01
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-[4-(methoxymethyl)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide (CID 118727680) is trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(methoxymethyl)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-(methoxymethyl)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(methoxymethyl)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(COC)cc2)cc1.
What is the InChIKey of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is QGKHNXMPOACHGP-AGMJPXHESA-N. The full InChI is InChI=1S/C30H36N2O2/c1-4-21(2)29(31)19-32(30(33)28-18-27(28)25-8-6-5-7-9-25)26-16-14-24(15-17-26)23-12-10-22(11-13-23)20-34-3/h5-17,21,27-29H,4,18-20,31H2,1-3H3/t21-,27-,28+,29+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 456.63 g/mol, XLogP of 6.01, 10 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-(methoxymethyl)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 118727680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).