(2R,3R)-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid

C35H45NO7 — CID 67580531

IUPAC(2R,3R)-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid
SMILESCc1ccc(CCCCCO[C@@H](C(=O)N(C)CCCCCc2ccc3ccccc3c2)[C@@H](OCC(=O)O)C(=O)O)cc1C
InChIInChI=1S/C35H45NO7/c1-25-16-17-27(22-26(25)2)12-7-5-11-21-42-32(33(35(40)41)43-24-31(37)38)34(39)36(3)20-10-4-6-13-28-18-19-29-14-8-9-15-30(29)23-28/h8-9,14-19,22-23,32-33H,4-7,10-13,20-21,24H2,1-3H3,(H,37,38)(H,40,41)/t32-,33-/m1/s1
InChIKeyNLGMFYBNRSGGFH-CZNDPXEESA-N
MW591.75 g/mol
LogP5.98
Rot. Bonds19

About (2R,3R)-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid

(2R,3R)-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid (PubChem CID 67580531) has the molecular formula C35H45NO7 and a molecular weight of 591.75 g/mol. Its IUPAC name is (2R,3R)-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid
PubChem CID67580531
Molecular FormulaC35H45NO7
Molecular Weight591.75 g/mol
Exact Mass591.32
IUPAC Name(2R,3R)-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid
SMILESCc1ccc(CCCCCO[C@@H](C(=O)N(C)CCCCCc2ccc3ccccc3c2)[C@@H](OCC(=O)O)C(=O)O)cc1C
InChIInChI=1S/C35H45NO7/c1-25-16-17-27(22-26(25)2)12-7-5-11-21-42-32(33(35(40)41)43-24-31(37)38)34(39)36(3)20-10-4-6-13-28-18-19-29-14-8-9-15-30(29)23-28/h8-9,14-19,22-23,32-33H,4-7,10-13,20-21,24H2,1-3H3,(H,37,38)(H,40,41)/t32-,33-/m1/s1
InChIKeyNLGMFYBNRSGGFH-CZNDPXEESA-N
XLogP5.98
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.75
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid
CID 67582396
(2R,3R)-2-(carboxymethoxy)-4-[5-(3,4-dimethylanilino)pentyl-methylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
CID 67580800
4-[5-(1-benzothiophen-6-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
CID 139892963
(2R,3R)-4-[5-(1-benzothiophen-5-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
CID 139892932
3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-2-(2-ethoxy-2-oxoethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid
CID 67582416
2-(carboxymethoxy)-4-[4-(naphthalen-2-ylamino)butylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid
CID 67582014
2-(carboxymethoxy)-3-[4-(3,5-dimethylanilino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
CID 67581358
2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-(6-naphthalen-2-ylhexylamino)-4-oxobutanoic acid
CID 67580607
2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[7-(4-methylphenyl)heptylamino]-4-oxobutanoic acid
CID 67612210
2-(carboxymethoxy)-3-[5-(furan-3-yl)pentoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
CID 67580698
2-(carboxymethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-3-(5-quinoxalin-6-ylpentoxy)butanoic acid
CID 67580841
2-(carboxymethoxy)-4-[5-(3-chloro-4-methylphenyl)pentylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
CID 67582387

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid (CID 67580531) is (2R,3R)-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid is Cc1ccc(CCCCCO[C@@H](C(=O)N(C)CCCCCc2ccc3ccccc3c2)[C@@H](OCC(=O)O)C(=O)O)cc1C.
What is the InChIKey of (2R,3R)-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid?
The InChIKey is NLGMFYBNRSGGFH-CZNDPXEESA-N. The full InChI is InChI=1S/C35H45NO7/c1-25-16-17-27(22-26(25)2)12-7-5-11-21-42-32(33(35(40)41)43-24-31(37)38)34(39)36(3)20-10-4-6-13-28-18-19-29-14-8-9-15-30(29)23-28/h8-9,14-19,22-23,32-33H,4-7,10-13,20-21,24H2,1-3H3,(H,37,38)(H,40,41)/t32-,33-/m1/s1.
What are the key properties of (2R,3R)-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid?
(2R,3R)-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid has a molecular weight of 591.75 g/mol, XLogP of 5.98, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 67580531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).