(2S)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-phenylpropanoic acid

C31H32N2O6 — CID 25141304

IUPAC(2S)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-phenylpropanoic acid
SMILESCOc1ccc(C(CC(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2c[nH]c3ccc(OC)cc23)cc1
InChIInChI=1S/C31H32N2O6/c1-38-23-11-8-21(9-12-23)25(27-19-32-28-14-13-24(39-2)18-26(27)28)17-22(34)10-15-30(35)33-29(31(36)37)16-20-6-4-3-5-7-20/h3-9,11-14,18-19,25,29,32H,10,15-17H2,1-2H3,(H,33,35)(H,36,37)/t25?,29-/m0/s1
InChIKeyNAXXZCNAXGYMGJ-QFCCLOIZSA-N
MW528.61 g/mol
LogP4.87
Rot. Bonds13

About (2S)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 25141304) has the molecular formula C31H32N2O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is (2S)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-phenylpropanoic acid
PubChem CID25141304
Molecular FormulaC31H32N2O6
Molecular Weight528.61 g/mol
Exact Mass528.23
IUPAC Name(2S)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-phenylpropanoic acid
SMILESCOc1ccc(C(CC(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2c[nH]c3ccc(OC)cc23)cc1
InChIInChI=1S/C31H32N2O6/c1-38-23-11-8-21(9-12-23)25(27-19-32-28-14-13-24(39-2)18-26(27)28)17-22(34)10-15-30(35)33-29(31(36)37)16-20-6-4-3-5-7-20/h3-9,11-14,18-19,25,29,32H,10,15-17H2,1-2H3,(H,33,35)(H,36,37)/t25?,29-/m0/s1
InChIKeyNAXXZCNAXGYMGJ-QFCCLOIZSA-N
XLogP4.87
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid
CID 44569134
(2R)-2-[[1-(5-methoxy-1H-indol-3-yl)-2-phenylethyl]amino]-2-phenylacetic acid
CID 54203578
2-[[3-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 146568519
2-[3-(4-methoxyphenyl)pentanoylamino]-3-phenylpropanoic acid
CID 120684248
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide
CID 31216063
ethyl (2S)-2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate
CID 14541515
N-benzyl-3-(5-methoxy-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 83284963
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]butanamide
CID 31818454
3-(5-methoxy-1H-indol-3-yl)-3-phenylpropan-1-ol
CID 177308406
3-(3,4-dichlorophenyl)-3-(5-methoxy-1H-indol-3-yl)propanamide
CID 83284948
(2R)-2-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 119367142
N-[1-(5-methoxy-1H-indol-3-yl)propyl]propanamide
CID 175009120

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-phenylpropanoic acid (CID 25141304) is (2S)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-phenylpropanoic acid is COc1ccc(C(CC(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2c[nH]c3ccc(OC)cc23)cc1.
What is the InChIKey of (2S)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is NAXXZCNAXGYMGJ-QFCCLOIZSA-N. The full InChI is InChI=1S/C31H32N2O6/c1-38-23-11-8-21(9-12-23)25(27-19-32-28-14-13-24(39-2)18-26(27)28)17-22(34)10-15-30(35)33-29(31(36)37)16-20-6-4-3-5-7-20/h3-9,11-14,18-19,25,29,32H,10,15-17H2,1-2H3,(H,33,35)(H,36,37)/t25?,29-/m0/s1.
What are the key properties of (2S)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 528.61 g/mol, XLogP of 4.87, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 25141304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).