N-[(2R,3S)-3-amino-5-(3,5-difluorophenyl)-2-hydroxypentyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide

C30H44F2N2O4S — CID 142872474

IUPACN-[(2R,3S)-3-amino-5-(3,5-difluorophenyl)-2-hydroxypentyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide
SMILESCCCC(CCC)S(=O)(=O)CCC(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)CCc1cc(F)cc(F)c1
InChIInChI=1S/C30H44F2N2O4S/c1-4-8-27(9-5-2)39(37,38)15-14-30(36)34(20-24-11-7-10-22(6-3)16-24)21-29(35)28(33)13-12-23-17-25(31)19-26(32)18-23/h7,10-11,16-19,27-29,35H,4-6,8-9,12-15,20-21,33H2,1-3H3/t28-,29+/m0/s1
InChIKeyKHCVFPOKENAVTI-URLMMPGGSA-N
MW566.76 g/mol
LogP4.95
Rot. Bonds17

About N-[(2R,3S)-3-amino-5-(3,5-difluorophenyl)-2-hydroxypentyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide

N-[(2R,3S)-3-amino-5-(3,5-difluorophenyl)-2-hydroxypentyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide (PubChem CID 142872474) has the molecular formula C30H44F2N2O4S and a molecular weight of 566.76 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-5-(3,5-difluorophenyl)-2-hydroxypentyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-amino-5-(3,5-difluorophenyl)-2-hydroxypentyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide
PubChem CID142872474
Molecular FormulaC30H44F2N2O4S
Molecular Weight566.76 g/mol
Exact Mass566.30
IUPAC NameN-[(2R,3S)-3-amino-5-(3,5-difluorophenyl)-2-hydroxypentyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide
SMILESCCCC(CCC)S(=O)(=O)CCC(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)CCc1cc(F)cc(F)c1
InChIInChI=1S/C30H44F2N2O4S/c1-4-8-27(9-5-2)39(37,38)15-14-30(36)34(20-24-11-7-10-22(6-3)16-24)21-29(35)28(33)13-12-23-17-25(31)19-26(32)18-23/h7,10-11,16-19,27-29,35H,4-6,8-9,12-15,20-21,33H2,1-3H3/t28-,29+/m0/s1
InChIKeyKHCVFPOKENAVTI-URLMMPGGSA-N
XLogP4.95
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.76
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide
CID 69321715
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-propylpentylsulfonylamino)propanamide
CID 69322376
[3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamothioic S-acid
CID 91555948
N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 58998596
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide
CID 71159514
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(3,5-dimethoxyphenoxy)-N-[(3-ethylphenyl)methyl]acetamide
CID 69322982
benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-5-(dipropylamino)-1,5-dioxopentan-2-yl]carbamate
CID 58998813
acetylene;N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfanyl-N-[(3-ethylphenyl)methyl]propanamide;ethane;methyl carbamate
CID 142872515
(2S)-2-amino-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[1-(3-ethylphenyl)cyclopropyl]-3-heptan-4-ylsulfonylpropanamide
CID 69318569
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-1,2-oxazole-5-carboxamide
CID 69320764
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-oxo-4H-1,3-benzoxazin-3-yl)propanamide
CID 69321679
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-oxo-1,2-oxazole-5-carboxamide
CID 69321172

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-5-(3,5-difluorophenyl)-2-hydroxypentyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide?
The IUPAC name of N-[(2R,3S)-3-amino-5-(3,5-difluorophenyl)-2-hydroxypentyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide (CID 142872474) is N-[(2R,3S)-3-amino-5-(3,5-difluorophenyl)-2-hydroxypentyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide.
What is the SMILES notation for N-[(2R,3S)-3-amino-5-(3,5-difluorophenyl)-2-hydroxypentyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide?
The canonical SMILES for N-[(2R,3S)-3-amino-5-(3,5-difluorophenyl)-2-hydroxypentyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide is CCCC(CCC)S(=O)(=O)CCC(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)CCc1cc(F)cc(F)c1.
What is the InChIKey of N-[(2R,3S)-3-amino-5-(3,5-difluorophenyl)-2-hydroxypentyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide?
The InChIKey is KHCVFPOKENAVTI-URLMMPGGSA-N. The full InChI is InChI=1S/C30H44F2N2O4S/c1-4-8-27(9-5-2)39(37,38)15-14-30(36)34(20-24-11-7-10-22(6-3)16-24)21-29(35)28(33)13-12-23-17-25(31)19-26(32)18-23/h7,10-11,16-19,27-29,35H,4-6,8-9,12-15,20-21,33H2,1-3H3/t28-,29+/m0/s1.
What are the key properties of N-[(2R,3S)-3-amino-5-(3,5-difluorophenyl)-2-hydroxypentyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide?
N-[(2R,3S)-3-amino-5-(3,5-difluorophenyl)-2-hydroxypentyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide has a molecular weight of 566.76 g/mol, XLogP of 4.95, 17 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-5-(3,5-difluorophenyl)-2-hydroxypentyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide is sourced from PubChem (CID 142872474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).