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

C28H33N3O — CID 118727687

IUPACtrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-aminophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide
SMILESCC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(N)cc2)cc1
InChIInChI=1S/C28H33N3O/c1-3-19(2)27(30)18-31(28(32)26-17-25(26)22-7-5-4-6-8-22)24-15-11-21(12-16-24)20-9-13-23(29)14-10-20/h4-16,19,25-27H,3,17-18,29-30H2,1-2H3/t19-,25-,26+,27+/m0/s1
InChIKeyVJAVWHJBXLVNPJ-NEEDMVDMSA-N
MW427.59 g/mol
LogP5.45
Rot. Bonds8

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

trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-aminophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 118727687) has the molecular formula C28H33N3O and a molecular weight of 427.59 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-aminophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-aminophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID118727687
Molecular FormulaC28H33N3O
Molecular Weight427.59 g/mol
Exact Mass427.26
IUPAC Nametrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-aminophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide
SMILESCC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(N)cc2)cc1
InChIInChI=1S/C28H33N3O/c1-3-19(2)27(30)18-31(28(32)26-17-25(26)22-7-5-4-6-8-22)24-15-11-21(12-16-24)20-9-13-23(29)14-10-20/h4-16,19,25-27H,3,17-18,29-30H2,1-2H3/t19-,25-,26+,27+/m0/s1
InChIKeyVJAVWHJBXLVNPJ-NEEDMVDMSA-N
XLogP5.45
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(3-fluorophenyl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide
CID 118727623
trans-(1R,2R)-N-[(2S,3S)-2-acetamido-3-methylpentyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide
CID 118730166
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
trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-methyl-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide
CID 58466536
trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-fluoro-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide
CID 51348815
N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyrazin-2-ylcyclopropane-1-carboxamide
CID 51349220
trans-(1S,2S)-N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 98329771
cis-(1R,2S)-N,N-bis[(2S)-butan-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 40584792
N-(2-hydroxypropyl)-N-methyl-2-phenylcyclopropane-1-carboxamide
CID 79543844
cis-(1R,2S)-N-(3-amino-3-oxopropyl)-N,2-diphenylcyclopropane-1-carboxamide
CID 95568350
3-amino-2-methyl-1-(2-phenylcyclopropyl)propan-1-one
CID 116564403
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-aminophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-aminophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide (CID 118727687) is trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-aminophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-aminophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-aminophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide is CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(N)cc2)cc1.
What is the InChIKey of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-aminophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is VJAVWHJBXLVNPJ-NEEDMVDMSA-N. The full InChI is InChI=1S/C28H33N3O/c1-3-19(2)27(30)18-31(28(32)26-17-25(26)22-7-5-4-6-8-22)24-15-11-21(12-16-24)20-9-13-23(29)14-10-20/h4-16,19,25-27H,3,17-18,29-30H2,1-2H3/t19-,25-,26+,27+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-aminophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-aminophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 427.59 g/mol, XLogP of 5.45, 8 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-aminophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 118727687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).