N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-propylpentylsulfonylamino)propanamide

C30H45F2N3O4S — CID 69322376

IUPACN-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-propylpentylsulfonylamino)propanamide
SMILESCCCC(CCC)CS(=O)(=O)NCCC(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C30H45F2N3O4S/c1-4-8-23(9-5-2)21-40(38,39)34-13-12-30(37)35(19-24-11-7-10-22(6-3)14-24)20-29(36)28(33)17-25-15-26(31)18-27(32)16-25/h7,10-11,14-16,18,23,28-29,34,36H,4-6,8-9,12-13,17,19-21,33H2,1-3H3/t28-,29+/m0/s1
InChIKeyTYGUPLDKXBFZQU-URLMMPGGSA-N
MW581.77 g/mol
LogP4.31
Rot. Bonds18

About N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-propylpentylsulfonylamino)propanamide

N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-propylpentylsulfonylamino)propanamide (PubChem CID 69322376) has the molecular formula C30H45F2N3O4S and a molecular weight of 581.77 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-propylpentylsulfonylamino)propanamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-propylpentylsulfonylamino)propanamide
PubChem CID69322376
Molecular FormulaC30H45F2N3O4S
Molecular Weight581.77 g/mol
Exact Mass581.31
IUPAC NameN-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-propylpentylsulfonylamino)propanamide
SMILESCCCC(CCC)CS(=O)(=O)NCCC(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C30H45F2N3O4S/c1-4-8-23(9-5-2)21-40(38,39)34-13-12-30(37)35(19-24-11-7-10-22(6-3)14-24)20-29(36)28(33)17-25-15-26(31)18-27(32)16-25/h7,10-11,14-16,18,23,28-29,34,36H,4-6,8-9,12-13,17,19-21,33H2,1-3H3/t28-,29+/m0/s1
InChIKeyTYGUPLDKXBFZQU-URLMMPGGSA-N
XLogP4.31
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.77
LogP ≤ 54.31
H-Bond Donors ≤ 53
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
[3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamothioic S-acid
CID 91555948
N-[(2R,3S)-3-amino-5-(3,5-difluorophenyl)-2-hydroxypentyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide
CID 142872474
acetylene;N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfanyl-N-[(3-ethylphenyl)methyl]propanamide;ethane;methyl carbamate
CID 142872515
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
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(3,5-dimethoxyphenoxy)-N-[(3-ethylphenyl)methyl]acetamide
CID 69322982
(2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfonyl-N-[(3-ethylphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 59756782
(2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-heptan-4-yl-1,3,2-dioxathietan-2-yl)-2-(propanoylamino)propanamide
CID 142872246
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]-N-[(3-ethylphenyl)methyl]-1,2-oxazole-5-carboxamide
CID 69320764
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]-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-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-propylpentylsulfonylamino)propanamide?
The IUPAC name of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-propylpentylsulfonylamino)propanamide (CID 69322376) is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-propylpentylsulfonylamino)propanamide.
What is the SMILES notation for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-propylpentylsulfonylamino)propanamide?
The canonical SMILES for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-propylpentylsulfonylamino)propanamide is CCCC(CCC)CS(=O)(=O)NCCC(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1.
What is the InChIKey of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-propylpentylsulfonylamino)propanamide?
The InChIKey is TYGUPLDKXBFZQU-URLMMPGGSA-N. The full InChI is InChI=1S/C30H45F2N3O4S/c1-4-8-23(9-5-2)21-40(38,39)34-13-12-30(37)35(19-24-11-7-10-22(6-3)14-24)20-29(36)28(33)17-25-15-26(31)18-27(32)16-25/h7,10-11,14-16,18,23,28-29,34,36H,4-6,8-9,12-13,17,19-21,33H2,1-3H3/t28-,29+/m0/s1.
What are the key properties of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-propylpentylsulfonylamino)propanamide?
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-propylpentylsulfonylamino)propanamide has a molecular weight of 581.77 g/mol, XLogP of 4.31, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-propylpentylsulfonylamino)propanamide is sourced from PubChem (CID 69322376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).