(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

C33H48F2N4O5 — CID 87782536

IUPAC(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
SMILESCCCCC1(CC[C@@](NC(=O)NC)(C(=O)O)[C@H](CNCc2cccc(CC)c2)C(N)Cc2cc(F)cc(F)c2)OCCCO1
InChIInChI=1S/C33H48F2N4O5/c1-4-6-11-32(43-14-8-15-44-32)12-13-33(30(40)41,39-31(42)37-3)28(22-38-21-24-10-7-9-23(5-2)16-24)29(36)19-25-17-26(34)20-27(35)18-25/h7,9-10,16-18,20,28-29,38H,4-6,8,11-15,19,21-22,36H2,1-3H3,(H,40,41)(H2,37,39,42)/t28-,29?,33+/m1/s1
InChIKeyVWLDQMCSBFWWBY-GIMBMKSPSA-N
MW618.77 g/mol
LogP4.66
Rot. Bonds17

About (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

(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 (PubChem CID 87782536) has the molecular formula C33H48F2N4O5 and a molecular weight of 618.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87782536
Molecular FormulaC33H48F2N4O5
Molecular Weight618.77 g/mol
Exact Mass618.36
IUPAC Name(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
SMILESCCCCC1(CC[C@@](NC(=O)NC)(C(=O)O)[C@H](CNCc2cccc(CC)c2)C(N)Cc2cc(F)cc(F)c2)OCCCO1
InChIInChI=1S/C33H48F2N4O5/c1-4-6-11-32(43-14-8-15-44-32)12-13-33(30(40)41,39-31(42)37-3)28(22-38-21-24-10-7-9-23(5-2)16-24)29(36)19-25-17-26(34)20-27(35)18-25/h7,9-10,16-18,20,28-29,38H,4-6,8,11-15,19,21-22,36H2,1-3H3,(H,40,41)(H2,37,39,42)/t28-,29?,33+/m1/s1
InChIKeyVWLDQMCSBFWWBY-GIMBMKSPSA-N
XLogP4.66
TPSA134.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.77
LogP ≤ 54.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
(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
[(2R)-4-(2-butyl-1,3-dioxolan-2-yl)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxobutan-2-yl]carbamic acid
CID 69136028
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-(methylcarbamoylamino)-4-oxooctanoate
CID 154066406
(2S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpentanoic acid
CID 69495660
(2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide
CID 21085298
(4R)-4-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl]-3-ethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid
CID 91342023
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-butylsulfonyl-2-(phenylmethoxycarbonylamino)propanoate
CID 58998881
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[2-oxo-2-(propylamino)ethyl]benzoate
CID 69322961
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[2-oxo-2-(propylamino)ethyl]benzoate
CID 69322963
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-anilino-5-oxopentanoate
CID 69320561
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-phenoxybenzoate
CID 69321151

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCC1(CC[C@@](NC(=O)NC)(C(=O)O)[C@H](CNCc2cccc(CC)c2)C(N)Cc2cc(F)cc(F)c2)OCCCO1.
What is the InChIKey of (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?
The InChIKey is VWLDQMCSBFWWBY-GIMBMKSPSA-N. The full InChI is InChI=1S/C33H48F2N4O5/c1-4-6-11-32(43-14-8-15-44-32)12-13-33(30(40)41,39-31(42)37-3)28(22-38-21-24-10-7-9-23(5-2)16-24)29(36)19-25-17-26(34)20-27(35)18-25/h7,9-10,16-18,20,28-29,38H,4-6,8,11-15,19,21-22,36H2,1-3H3,(H,40,41)(H2,37,39,42)/t28-,29?,33+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 618.77 g/mol, XLogP of 4.66, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87782536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).