(2R,3R)-3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(6-methoxynaphthalen-2-yl)pentyl-phenylmethoxyamino]-4-oxobutanoic acid

C40H49NO7 — CID 139892977

IUPAC(2R,3R)-3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(6-methoxynaphthalen-2-yl)pentyl-phenylmethoxyamino]-4-oxobutanoic acid
SMILESCOc1ccc2cc(CCCCCN(OCc3ccccc3)C(=O)[C@H](OCCCCCc3ccc(C)c(C)c3)[C@@H](O)C(=O)O)ccc2c1
InChIInChI=1S/C40H49NO7/c1-29-17-18-31(25-30(29)2)13-10-6-12-24-47-38(37(42)40(44)45)39(43)41(48-28-33-15-7-4-8-16-33)23-11-5-9-14-32-19-20-35-27-36(46-3)22-21-34(35)26-32/h4,7-8,15-22,25-27,37-38,42H,5-6,9-14,23-24,28H2,1-3H3,(H,44,45)/t37-,38-/m1/s1
InChIKeyKUAPKLBLAJARBS-XPSQVAKYSA-N
MW655.83 g/mol
LogP7.38
Rot. Bonds20

About (2R,3R)-3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(6-methoxynaphthalen-2-yl)pentyl-phenylmethoxyamino]-4-oxobutanoic acid

(2R,3R)-3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(6-methoxynaphthalen-2-yl)pentyl-phenylmethoxyamino]-4-oxobutanoic acid (PubChem CID 139892977) has the molecular formula C40H49NO7 and a molecular weight of 655.83 g/mol. Its IUPAC name is (2R,3R)-3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(6-methoxynaphthalen-2-yl)pentyl-phenylmethoxyamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(6-methoxynaphthalen-2-yl)pentyl-phenylmethoxyamino]-4-oxobutanoic acid
PubChem CID139892977
Molecular FormulaC40H49NO7
Molecular Weight655.83 g/mol
Exact Mass655.35
IUPAC Name(2R,3R)-3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(6-methoxynaphthalen-2-yl)pentyl-phenylmethoxyamino]-4-oxobutanoic acid
SMILESCOc1ccc2cc(CCCCCN(OCc3ccccc3)C(=O)[C@H](OCCCCCc3ccc(C)c(C)c3)[C@@H](O)C(=O)O)ccc2c1
InChIInChI=1S/C40H49NO7/c1-29-17-18-31(25-30(29)2)13-10-6-12-24-47-38(37(42)40(44)45)39(43)41(48-28-33-15-7-4-8-16-33)23-11-5-9-14-32-19-20-35-27-36(46-3)22-21-34(35)26-32/h4,7-8,15-22,25-27,37-38,42H,5-6,9-14,23-24,28H2,1-3H3,(H,44,45)/t37-,38-/m1/s1
InChIKeyKUAPKLBLAJARBS-XPSQVAKYSA-N
XLogP7.38
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.83
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(3-methoxyphenyl)hex-4-enyl-methylamino]-4-oxobutanoic acid
CID 139893071
(2R,3R)-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid
CID 67580531
2-(2-hydroxyethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid
CID 67582396
tert-butyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[[2-(dimethylamino)-2-oxoethyl]-(5-naphthalen-2-ylpentyl)amino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoate
CID 139892945
(2R,3R)-2-(carboxymethoxy)-4-[5-(3,4-dimethylanilino)pentyl-methylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
CID 67580800
(2R,3S)-4-hydroxy-3-(methoxymethoxy)-5,5-dimethyl-2-(5-naphthalen-2-ylpentoxy)hexanoic acid
CID 57233375
3-(4-naphthalen-2-yloxybutoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-2-(2-oxopropoxy)butanoic acid
CID 67580830
4-O-benzyl 1-O-tert-butyl (2R,3R)-3-(2-ethoxy-2-oxoethoxy)-2-(5-naphthalen-2-ylpentoxy)butanedioate
CID 54455531
4-[5-(1-benzothiophen-6-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
CID 139892963
6-methoxy-N-(4-phenylbutyl)naphthalene-2-carboxamide
CID 110169894
tert-butyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[5-naphthalen-2-ylpentyl-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)ethyl]amino]-4-oxobutanoate
CID 139889953
1,2-dimethyl-4-(6-phenylhexyl)benzene
CID 123294821

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(6-methoxynaphthalen-2-yl)pentyl-phenylmethoxyamino]-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(6-methoxynaphthalen-2-yl)pentyl-phenylmethoxyamino]-4-oxobutanoic acid (CID 139892977) is (2R,3R)-3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(6-methoxynaphthalen-2-yl)pentyl-phenylmethoxyamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(6-methoxynaphthalen-2-yl)pentyl-phenylmethoxyamino]-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(6-methoxynaphthalen-2-yl)pentyl-phenylmethoxyamino]-4-oxobutanoic acid is COc1ccc2cc(CCCCCN(OCc3ccccc3)C(=O)[C@H](OCCCCCc3ccc(C)c(C)c3)[C@@H](O)C(=O)O)ccc2c1.
What is the InChIKey of (2R,3R)-3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(6-methoxynaphthalen-2-yl)pentyl-phenylmethoxyamino]-4-oxobutanoic acid?
The InChIKey is KUAPKLBLAJARBS-XPSQVAKYSA-N. The full InChI is InChI=1S/C40H49NO7/c1-29-17-18-31(25-30(29)2)13-10-6-12-24-47-38(37(42)40(44)45)39(43)41(48-28-33-15-7-4-8-16-33)23-11-5-9-14-32-19-20-35-27-36(46-3)22-21-34(35)26-32/h4,7-8,15-22,25-27,37-38,42H,5-6,9-14,23-24,28H2,1-3H3,(H,44,45)/t37-,38-/m1/s1.
What are the key properties of (2R,3R)-3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(6-methoxynaphthalen-2-yl)pentyl-phenylmethoxyamino]-4-oxobutanoic acid?
(2R,3R)-3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(6-methoxynaphthalen-2-yl)pentyl-phenylmethoxyamino]-4-oxobutanoic acid has a molecular weight of 655.83 g/mol, XLogP of 7.38, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[5-(3,4-dimethylphenyl)pentoxy]-2-hydroxy-4-[5-(6-methoxynaphthalen-2-yl)pentyl-phenylmethoxyamino]-4-oxobutanoic acid is sourced from PubChem (CID 139892977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).