2-[2-[[1-[1-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-6-(3-phenylprop-2-enoylamino)hexan-2-yl]carbamoyl]indol-1-yl]acetic acid

C40H48N4O7 — CID 67755151

IUPAC2-[2-[[1-[1-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-6-(3-phenylprop-2-enoylamino)hexan-2-yl]carbamoyl]indol-1-yl]acetic acid
SMILESCCCCC(NC(=O)C(CCCCNC(=O)C=Cc1ccccc1)NC(=O)c1cc2ccccc2n1CC(=O)O)c1c(OC)cc(C)cc1OC
InChIInChI=1S/C40H48N4O7/c1-5-6-17-30(38-34(50-3)23-27(2)24-35(38)51-4)42-39(48)31(18-12-13-22-41-36(45)21-20-28-14-8-7-9-15-28)43-40(49)33-25-29-16-10-11-19-32(29)44(33)26-37(46)47/h7-11,14-16,19-21,23-25,30-31H,5-6,12-13,17-18,22,26H2,1-4H3,(H,41,45)(H,42,48)(H,43,49)(H,46,47)
InChIKeyLSSUSSLGNNALPK-UHFFFAOYSA-N
MW696.85 g/mol
LogP6.20
Rot. Bonds19

About 2-[2-[[1-[1-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-6-(3-phenylprop-2-enoylamino)hexan-2-yl]carbamoyl]indol-1-yl]acetic acid

2-[2-[[1-[1-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-6-(3-phenylprop-2-enoylamino)hexan-2-yl]carbamoyl]indol-1-yl]acetic acid (PubChem CID 67755151) has the molecular formula C40H48N4O7 and a molecular weight of 696.85 g/mol. Its IUPAC name is 2-[2-[[1-[1-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-6-(3-phenylprop-2-enoylamino)hexan-2-yl]carbamoyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-[1-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-6-(3-phenylprop-2-enoylamino)hexan-2-yl]carbamoyl]indol-1-yl]acetic acid
PubChem CID67755151
Molecular FormulaC40H48N4O7
Molecular Weight696.85 g/mol
Exact Mass696.35
IUPAC Name2-[2-[[1-[1-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-6-(3-phenylprop-2-enoylamino)hexan-2-yl]carbamoyl]indol-1-yl]acetic acid
SMILESCCCCC(NC(=O)C(CCCCNC(=O)C=Cc1ccccc1)NC(=O)c1cc2ccccc2n1CC(=O)O)c1c(OC)cc(C)cc1OC
InChIInChI=1S/C40H48N4O7/c1-5-6-17-30(38-34(50-3)23-27(2)24-35(38)51-4)42-39(48)31(18-12-13-22-41-36(45)21-20-28-14-8-7-9-15-28)43-40(49)33-25-29-16-10-11-19-32(29)44(33)26-37(46)47/h7-11,14-16,19-21,23-25,30-31H,5-6,12-13,17-18,22,26H2,1-4H3,(H,41,45)(H,42,48)(H,43,49)(H,46,47)
InChIKeyLSSUSSLGNNALPK-UHFFFAOYSA-N
XLogP6.20
TPSA147.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.85
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-[[1-[1-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-6-(3-phenylprop-2-enoylamino)hexan-2-yl]carbamoyl]indol-1-yl]acetic acid with MolForge

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Related Compounds

sodium 2-[2-[[(2R)-1-[5-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]indol-1-yl]acetate
CID 139687125
2-[2-[[(2,6-dimethoxy-4-methylphenyl)-pentylcarbamoyl]-methylcarbamoyl]indol-1-yl]acetic acid
CID 67754760
methyl 2-(3-phenylprop-2-enoylamino)hexanoate
CID 78410683
N-hydroxy-2-methyl-6-(5-phenylpenta-2,4-dienoylamino)hexanamide
CID 76543367
(2S)-2-[(1-methylindole-2-carbonyl)amino]hexanoic acid
CID 59453906
N-[2-(2-methylindol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3655068
(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-pentylprop-2-enamide
CID 19176956
3-(3,4-dimethoxyphenyl)-N-pentylprop-2-enamide
CID 3544026
3-(4-methoxyphenyl)-N-nonylprop-2-enamide
CID 4278604
(2S)-3-hydroxy-2-methyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]propanamide
CID 163193968
ethyl 2-[2-[3-[[(Z)-3-phenylprop-2-enoyl]amino]propyl]benzimidazol-1-yl]acetate
CID 16986212
(E)-3-(3,4-dimethoxyphenyl)-N-nonylprop-2-enamide
CID 6075607

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[1-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-6-(3-phenylprop-2-enoylamino)hexan-2-yl]carbamoyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[2-[[1-[1-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-6-(3-phenylprop-2-enoylamino)hexan-2-yl]carbamoyl]indol-1-yl]acetic acid (CID 67755151) is 2-[2-[[1-[1-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-6-(3-phenylprop-2-enoylamino)hexan-2-yl]carbamoyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[[1-[1-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-6-(3-phenylprop-2-enoylamino)hexan-2-yl]carbamoyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[[1-[1-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-6-(3-phenylprop-2-enoylamino)hexan-2-yl]carbamoyl]indol-1-yl]acetic acid is CCCCC(NC(=O)C(CCCCNC(=O)C=Cc1ccccc1)NC(=O)c1cc2ccccc2n1CC(=O)O)c1c(OC)cc(C)cc1OC.
What is the InChIKey of 2-[2-[[1-[1-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-6-(3-phenylprop-2-enoylamino)hexan-2-yl]carbamoyl]indol-1-yl]acetic acid?
The InChIKey is LSSUSSLGNNALPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N4O7/c1-5-6-17-30(38-34(50-3)23-27(2)24-35(38)51-4)42-39(48)31(18-12-13-22-41-36(45)21-20-28-14-8-7-9-15-28)43-40(49)33-25-29-16-10-11-19-32(29)44(33)26-37(46)47/h7-11,14-16,19-21,23-25,30-31H,5-6,12-13,17-18,22,26H2,1-4H3,(H,41,45)(H,42,48)(H,43,49)(H,46,47).
What are the key properties of 2-[2-[[1-[1-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-6-(3-phenylprop-2-enoylamino)hexan-2-yl]carbamoyl]indol-1-yl]acetic acid?
2-[2-[[1-[1-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-6-(3-phenylprop-2-enoylamino)hexan-2-yl]carbamoyl]indol-1-yl]acetic acid has a molecular weight of 696.85 g/mol, XLogP of 6.20, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[1-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-6-(3-phenylprop-2-enoylamino)hexan-2-yl]carbamoyl]indol-1-yl]acetic acid is sourced from PubChem (CID 67755151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).