(2R)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2-butyl-1,3-dioxan-2-yl)-N-[(3-ethylphenyl)methyl]-2-(methylcarbamoylamino)propanamide

C32H46F2N4O5 — CID 69320500

IUPAC(2R)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2-butyl-1,3-dioxan-2-yl)-N-[(3-ethylphenyl)methyl]-2-(methylcarbamoylamino)propanamide
SMILESCCCCC1(C[C@@H](NC(=O)NC)C(=O)N(Cc2cccc(CC)c2)C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)OCCCO1
InChIInChI=1S/C32H46F2N4O5/c1-4-6-11-32(42-12-8-13-43-32)19-28(37-31(41)36-3)30(40)38(20-23-10-7-9-22(5-2)14-23)21-29(39)27(35)17-24-15-25(33)18-26(34)16-24/h7,9-10,14-16,18,27-29,39H,4-6,8,11-13,17,19-21,35H2,1-3H3,(H2,36,37,41)/t27-,28+,29+/m0/s1
InChIKeyJKXMFRKVYCCVLY-ZGIBFIJWSA-N
MW604.74 g/mol
LogP3.80
Rot. Bonds15

About (2R)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2-butyl-1,3-dioxan-2-yl)-N-[(3-ethylphenyl)methyl]-2-(methylcarbamoylamino)propanamide

(2R)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2-butyl-1,3-dioxan-2-yl)-N-[(3-ethylphenyl)methyl]-2-(methylcarbamoylamino)propanamide (PubChem CID 69320500) has the molecular formula C32H46F2N4O5 and a molecular weight of 604.74 g/mol. Its IUPAC name is (2R)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2-butyl-1,3-dioxan-2-yl)-N-[(3-ethylphenyl)methyl]-2-(methylcarbamoylamino)propanamide.

Molecular Properties

Compound Name(2R)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2-butyl-1,3-dioxan-2-yl)-N-[(3-ethylphenyl)methyl]-2-(methylcarbamoylamino)propanamide
PubChem CID69320500
Molecular FormulaC32H46F2N4O5
Molecular Weight604.74 g/mol
Exact Mass604.34
IUPAC Name(2R)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2-butyl-1,3-dioxan-2-yl)-N-[(3-ethylphenyl)methyl]-2-(methylcarbamoylamino)propanamide
SMILESCCCCC1(C[C@@H](NC(=O)NC)C(=O)N(Cc2cccc(CC)c2)C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)OCCCO1
InChIInChI=1S/C32H46F2N4O5/c1-4-6-11-32(42-12-8-13-43-32)19-28(37-31(41)36-3)30(40)38(20-23-10-7-9-22(5-2)14-23)21-29(39)27(35)17-24-15-25(33)18-26(34)16-24/h7,9-10,14-16,18,27-29,39H,4-6,8,11-13,17,19-21,35H2,1-3H3,(H2,36,37,41)/t27-,28+,29+/m0/s1
InChIKeyJKXMFRKVYCCVLY-ZGIBFIJWSA-N
XLogP3.80
TPSA126.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.74
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2-butyl-1,3-dioxan-2-yl)-N-[(3-ethylphenyl)methyl]-2-(methylcarbamoylamino)propanamide with MolForge

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Related Compounds

methyl N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]carbamate
CID 58998645
methyl N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-4,4-difluoro-1-oxooctan-2-yl]carbamate
CID 154066386
(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
(2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfonyl-N-[(3-ethylphenyl)methyl]-2-[(2-methoxyacetyl)amino]propanamide
CID 69323228
[(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-4-(2-butyl-1,3-dioxolan-2-yl)-2-(methylcarbamoylamino)butanoate
CID 90884486
[3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamothioic S-acid
CID 91555948
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(methylcarbamoylamino)-3-thiophen-3-ylpropanamide
CID 69323799
(2S,3R)-4-amino-2-[2-(2-butyl-1,3-dioxan-2-yl)ethyl]-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-(methylcarbamoylamino)pentanoic acid
CID 87782536
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
pyridin-4-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate
CID 58998731
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-1,2-oxazole-5-carboxamide
CID 69320764

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2-butyl-1,3-dioxan-2-yl)-N-[(3-ethylphenyl)methyl]-2-(methylcarbamoylamino)propanamide?
The IUPAC name of (2R)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2-butyl-1,3-dioxan-2-yl)-N-[(3-ethylphenyl)methyl]-2-(methylcarbamoylamino)propanamide (CID 69320500) is (2R)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2-butyl-1,3-dioxan-2-yl)-N-[(3-ethylphenyl)methyl]-2-(methylcarbamoylamino)propanamide.
What is the SMILES notation for (2R)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2-butyl-1,3-dioxan-2-yl)-N-[(3-ethylphenyl)methyl]-2-(methylcarbamoylamino)propanamide?
The canonical SMILES for (2R)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2-butyl-1,3-dioxan-2-yl)-N-[(3-ethylphenyl)methyl]-2-(methylcarbamoylamino)propanamide is CCCCC1(C[C@@H](NC(=O)NC)C(=O)N(Cc2cccc(CC)c2)C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)OCCCO1.
What is the InChIKey of (2R)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2-butyl-1,3-dioxan-2-yl)-N-[(3-ethylphenyl)methyl]-2-(methylcarbamoylamino)propanamide?
The InChIKey is JKXMFRKVYCCVLY-ZGIBFIJWSA-N. The full InChI is InChI=1S/C32H46F2N4O5/c1-4-6-11-32(42-12-8-13-43-32)19-28(37-31(41)36-3)30(40)38(20-23-10-7-9-22(5-2)14-23)21-29(39)27(35)17-24-15-25(33)18-26(34)16-24/h7,9-10,14-16,18,27-29,39H,4-6,8,11-13,17,19-21,35H2,1-3H3,(H2,36,37,41)/t27-,28+,29+/m0/s1.
What are the key properties of (2R)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2-butyl-1,3-dioxan-2-yl)-N-[(3-ethylphenyl)methyl]-2-(methylcarbamoylamino)propanamide?
(2R)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2-butyl-1,3-dioxan-2-yl)-N-[(3-ethylphenyl)methyl]-2-(methylcarbamoylamino)propanamide has a molecular weight of 604.74 g/mol, XLogP of 3.80, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2-butyl-1,3-dioxan-2-yl)-N-[(3-ethylphenyl)methyl]-2-(methylcarbamoylamino)propanamide is sourced from PubChem (CID 69320500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).