N'-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dipropylpentanediamide

C30H42F3N3O4 — CID 69323426

IUPACN'-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dipropylpentanediamide
SMILESCCCN(CCC)C(=O)CCCC(=O)N(Cc1cccc(OC)c1)C[C@@H](O)[C@@H](N)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H42F3N3O4/c1-4-15-35(16-5-2)28(38)13-8-14-29(39)36(20-23-10-7-12-25(18-23)40-3)21-27(37)26(34)19-22-9-6-11-24(17-22)30(31,32)33/h6-7,9-12,17-18,26-27,37H,4-5,8,13-16,19-21,34H2,1-3H3/t26-,27+/m0/s1
InChIKeyIQDPHJZJBVOPMJ-RRPNLBNLSA-N
MW565.68 g/mol
LogP4.79
Rot. Bonds16

About N'-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dipropylpentanediamide

N'-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dipropylpentanediamide (PubChem CID 69323426) has the molecular formula C30H42F3N3O4 and a molecular weight of 565.68 g/mol. Its IUPAC name is N'-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dipropylpentanediamide.

Molecular Properties

Compound NameN'-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dipropylpentanediamide
PubChem CID69323426
Molecular FormulaC30H42F3N3O4
Molecular Weight565.68 g/mol
Exact Mass565.31
IUPAC NameN'-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dipropylpentanediamide
SMILESCCCN(CCC)C(=O)CCCC(=O)N(Cc1cccc(OC)c1)C[C@@H](O)[C@@H](N)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H42F3N3O4/c1-4-15-35(16-5-2)28(38)13-8-14-29(39)36(20-23-10-7-12-25(18-23)40-3)21-27(37)26(34)19-22-9-6-11-24(17-22)30(31,32)33/h6-7,9-12,17-18,26-27,37H,4-5,8,13-16,19-21,34H2,1-3H3/t26-,27+/m0/s1
InChIKeyIQDPHJZJBVOPMJ-RRPNLBNLSA-N
XLogP4.79
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.68
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R,3S)-3-amino-2-hydroxy-4-(3-methylphenyl)butyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 69323407
N-[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 69318111
tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 68823723
3-N-[(2R,3S)-3-amino-2-hydroxy-4-(3-phenylmethoxyphenyl)butyl]-3-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide
CID 69322930
tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 58759815
3-(3-methoxyphenyl)-N,N-dipropylpropanamide
CID 86913065
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(3,5-dimethoxyphenoxy)-N-[(3-ethylphenyl)methyl]acetamide
CID 69322982
1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 68611631
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-2-hydroxy-N-[(3-methoxyphenyl)methyl]propanamide
CID 69323631
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
2-chloro-N-[(3-methoxyphenyl)methyl]-N-propylacetamide
CID 39357859
2-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 68611630

Frequently Asked Questions

What is the IUPAC name of N'-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dipropylpentanediamide?
The IUPAC name of N'-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dipropylpentanediamide (CID 69323426) is N'-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dipropylpentanediamide.
What is the SMILES notation for N'-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dipropylpentanediamide?
The canonical SMILES for N'-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dipropylpentanediamide is CCCN(CCC)C(=O)CCCC(=O)N(Cc1cccc(OC)c1)C[C@@H](O)[C@@H](N)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N'-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dipropylpentanediamide?
The InChIKey is IQDPHJZJBVOPMJ-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H42F3N3O4/c1-4-15-35(16-5-2)28(38)13-8-14-29(39)36(20-23-10-7-12-25(18-23)40-3)21-27(37)26(34)19-22-9-6-11-24(17-22)30(31,32)33/h6-7,9-12,17-18,26-27,37H,4-5,8,13-16,19-21,34H2,1-3H3/t26-,27+/m0/s1.
What are the key properties of N'-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dipropylpentanediamide?
N'-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dipropylpentanediamide has a molecular weight of 565.68 g/mol, XLogP of 4.79, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dipropylpentanediamide is sourced from PubChem (CID 69323426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).