(2R,3R)-4-[5-(1-benzothiophen-5-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid

C33H44N2O7S — CID 139892932

IUPAC(2R,3R)-4-[5-(1-benzothiophen-5-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
SMILESCc1ccc(CCCCCO[C@@H](C(=O)N(C)CCCCCNc2ccc3sccc3c2)[C@@H](OCC(=O)O)C(=O)O)cc1C
InChIInChI=1S/C33H44N2O7S/c1-23-11-12-25(20-24(23)2)10-6-4-9-18-41-30(31(33(39)40)42-22-29(36)37)32(38)35(3)17-8-5-7-16-34-27-13-14-28-26(21-27)15-19-43-28/h11-15,19-21,30-31,34H,4-10,16-18,22H2,1-3H3,(H,36,37)(H,39,40)/t30-,31-/m1/s1
InChIKeyVLEAUGKYBGWPIL-FIRIVFDPSA-N
MW612.79 g/mol
LogP5.91
Rot. Bonds20

About (2R,3R)-4-[5-(1-benzothiophen-5-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid

(2R,3R)-4-[5-(1-benzothiophen-5-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid (PubChem CID 139892932) has the molecular formula C33H44N2O7S and a molecular weight of 612.79 g/mol. Its IUPAC name is (2R,3R)-4-[5-(1-benzothiophen-5-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-4-[5-(1-benzothiophen-5-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
PubChem CID139892932
Molecular FormulaC33H44N2O7S
Molecular Weight612.79 g/mol
Exact Mass612.29
IUPAC Name(2R,3R)-4-[5-(1-benzothiophen-5-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
SMILESCc1ccc(CCCCCO[C@@H](C(=O)N(C)CCCCCNc2ccc3sccc3c2)[C@@H](OCC(=O)O)C(=O)O)cc1C
InChIInChI=1S/C33H44N2O7S/c1-23-11-12-25(20-24(23)2)10-6-4-9-18-41-30(31(33(39)40)42-22-29(36)37)32(38)35(3)17-8-5-7-16-34-27-13-14-28-26(21-27)15-19-43-28/h11-15,19-21,30-31,34H,4-10,16-18,22H2,1-3H3,(H,36,37)(H,39,40)/t30-,31-/m1/s1
InChIKeyVLEAUGKYBGWPIL-FIRIVFDPSA-N
XLogP5.91
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.79
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(1-benzothiophen-6-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
CID 139892963
(2R,3R)-2-(carboxymethoxy)-4-[5-(3,4-dimethylanilino)pentyl-methylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
CID 67580800
(2R,3R)-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid
CID 67580531
2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[7-(3,4-dimethylphenyl)heptylamino]-4-oxobutanoic acid
CID 67582020
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-[5-(3,4-dimethylphenyl)pentoxy]-4-[7-(4-methylphenyl)heptylamino]-4-oxobutanoic acid
CID 67612210
2-(carboxymethoxy)-4-[5-(3-chloro-4-methylphenyl)pentylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
CID 67582387
2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-(6-naphthalen-2-ylhexylamino)-4-oxobutanoic acid
CID 67580607
CID 67580790
CID 67580790
2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[6-(4-chlorophenyl)hexylamino]-4-oxobutanoic acid
CID 67581486
2-(2-hydroxyethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid
CID 67582396

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[5-(1-benzothiophen-5-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-4-[5-(1-benzothiophen-5-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid (CID 139892932) is (2R,3R)-4-[5-(1-benzothiophen-5-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-4-[5-(1-benzothiophen-5-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-4-[5-(1-benzothiophen-5-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid is Cc1ccc(CCCCCO[C@@H](C(=O)N(C)CCCCCNc2ccc3sccc3c2)[C@@H](OCC(=O)O)C(=O)O)cc1C.
What is the InChIKey of (2R,3R)-4-[5-(1-benzothiophen-5-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid?
The InChIKey is VLEAUGKYBGWPIL-FIRIVFDPSA-N. The full InChI is InChI=1S/C33H44N2O7S/c1-23-11-12-25(20-24(23)2)10-6-4-9-18-41-30(31(33(39)40)42-22-29(36)37)32(38)35(3)17-8-5-7-16-34-27-13-14-28-26(21-27)15-19-43-28/h11-15,19-21,30-31,34H,4-10,16-18,22H2,1-3H3,(H,36,37)(H,39,40)/t30-,31-/m1/s1.
What are the key properties of (2R,3R)-4-[5-(1-benzothiophen-5-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid?
(2R,3R)-4-[5-(1-benzothiophen-5-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid has a molecular weight of 612.79 g/mol, XLogP of 5.91, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-[5-(1-benzothiophen-5-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid is sourced from PubChem (CID 139892932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).