(2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoic acid

C33H35N3O5 — CID 10907776

IUPAC(2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoic acid
SMILESCc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N[C@@H](Cn4ccc5ccccc54)C(=O)O)CCCC3)cc2)c1
InChIInChI=1S/C33H35N3O5/c1-22-17-23(2)19-26(18-22)34-30(37)20-24-9-11-27(12-10-24)41-33(14-5-6-15-33)32(40)35-28(31(38)39)21-36-16-13-25-7-3-4-8-29(25)36/h3-4,7-13,16-19,28H,5-6,14-15,20-21H2,1-2H3,(H,34,37)(H,35,40)(H,38,39)/t28-/m0/s1
InChIKeyCCQLBLGLHFZRPH-NDEPHWFRSA-N
MW553.66 g/mol
LogP5.40
Rot. Bonds10

About (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoic acid

(2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoic acid (PubChem CID 10907776) has the molecular formula C33H35N3O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoic acid
PubChem CID10907776
Molecular FormulaC33H35N3O5
Molecular Weight553.66 g/mol
Exact Mass553.26
IUPAC Name(2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoic acid
SMILESCc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N[C@@H](Cn4ccc5ccccc54)C(=O)O)CCCC3)cc2)c1
InChIInChI=1S/C33H35N3O5/c1-22-17-23(2)19-26(18-22)34-30(37)20-24-9-11-27(12-10-24)41-33(14-5-6-15-33)32(40)35-28(31(38)39)21-36-16-13-25-7-3-4-8-29(25)36/h3-4,7-13,16-19,28H,5-6,14-15,20-21H2,1-2H3,(H,34,37)(H,35,40)(H,38,39)/t28-/m0/s1
InChIKeyCCQLBLGLHFZRPH-NDEPHWFRSA-N
XLogP5.40
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoate
CID 11039060
(2R)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid
CID 11048711
methyl (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 11813566
4-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]oxane-4-carboxylic acid
CID 10619981
2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-phenylacetic acid
CID 20783005
2-[[2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoyl]amino]pentanedioic acid
CID 22482942
N-(3,5-dimethylphenyl)-2-(4-pyrrol-1-ylphenyl)acetamide
CID 3450934
(2S)-2-[cyclopentanecarbonyl-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]amino]-3-methylbutanoic acid
CID 91300066
CID 6331796
CID 6331796
N-(3,5-difluoro-4-methoxyphenyl)-2-indol-1-ylacetamide
CID 87042646
2-acetamido-3-(5-chloroindol-1-yl)propanoic acid
CID 64581311
2-[(2-indol-1-ylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 56920071

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoic acid?
The IUPAC name of (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoic acid (CID 10907776) is (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoic acid?
The canonical SMILES for (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoic acid is Cc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N[C@@H](Cn4ccc5ccccc54)C(=O)O)CCCC3)cc2)c1.
What is the InChIKey of (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoic acid?
The InChIKey is CCQLBLGLHFZRPH-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H35N3O5/c1-22-17-23(2)19-26(18-22)34-30(37)20-24-9-11-27(12-10-24)41-33(14-5-6-15-33)32(40)35-28(31(38)39)21-36-16-13-25-7-3-4-8-29(25)36/h3-4,7-13,16-19,28H,5-6,14-15,20-21H2,1-2H3,(H,34,37)(H,35,40)(H,38,39)/t28-/m0/s1.
What are the key properties of (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoic acid?
(2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoic acid has a molecular weight of 553.66 g/mol, XLogP of 5.40, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoic acid is sourced from PubChem (CID 10907776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).