N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-methoxyphenyl)acetamide

C30H33N3O3S — CID 3190738

IUPACN-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)Cc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C30H33N3O3S/c1-36-24-15-13-21(14-16-24)29(30(35)32-23-8-3-2-4-9-23)33(20-25-10-7-17-37-25)28(34)18-22-19-31-27-12-6-5-11-26(22)27/h5-7,10-17,19,23,29,31H,2-4,8-9,18,20H2,1H3,(H,32,35)
InChIKeyZTMAURFRORDKCR-UHFFFAOYSA-N
MW515.68 g/mol
LogP6.00
Rot. Bonds9

About N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-methoxyphenyl)acetamide

N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-methoxyphenyl)acetamide (PubChem CID 3190738) has the molecular formula C30H33N3O3S and a molecular weight of 515.68 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-methoxyphenyl)acetamide
PubChem CID3190738
Molecular FormulaC30H33N3O3S
Molecular Weight515.68 g/mol
Exact Mass515.22
IUPAC NameN-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)Cc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C30H33N3O3S/c1-36-24-15-13-21(14-16-24)29(30(35)32-23-8-3-2-4-9-23)33(20-25-10-7-17-37-25)28(34)18-22-19-31-27-12-6-5-11-26(22)27/h5-7,10-17,19,23,29,31H,2-4,8-9,18,20H2,1H3,(H,32,35)
InChIKeyZTMAURFRORDKCR-UHFFFAOYSA-N
XLogP6.00
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

c[L-Tyr(OMe)-D-pro-L-Phe-D-trp]
CID 44583387
c[L-Phe-D-pro-L-Tyr(OMe)-D-trp]
CID 44583388
N-[(4-ethoxyphenyl)methyl]-2-(1H-indol-3-yl)-N-methylacetamide
CID 2450324
N-alpha-amidino-Tyr(Me)-Pro-Trp-Phe-NH2
CID 44428305
N alpha-amidino-Tyr(Me)-D-Pro-Gly-Trp-Phe-NH2
CID 44428306
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-thiophen-2-ylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 122194218
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-thiophen-3-ylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 122194219
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(thiophene-2-carbonyl)piperidine-1-carboxamide
CID 145964683
1-(1H-indol-3-yl)-2-((3-methoxyphenyl)amino)-2-(thiophen-3-yl)ethanone
CID 86728614
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]propanoyl]amino]benzamide
CID 137649617
2-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 4781414
(7S,10R,13S)-13-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(1H-indol-3-ylmethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxamide
CID 155450129

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-methoxyphenyl)acetamide (CID 3190738) is N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-methoxyphenyl)acetamide is COc1ccc(C(C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)Cc2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-methoxyphenyl)acetamide?
The InChIKey is ZTMAURFRORDKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3S/c1-36-24-15-13-21(14-16-24)29(30(35)32-23-8-3-2-4-9-23)33(20-25-10-7-17-37-25)28(34)18-22-19-31-27-12-6-5-11-26(22)27/h5-7,10-17,19,23,29,31H,2-4,8-9,18,20H2,1H3,(H,32,35).
What are the key properties of N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-methoxyphenyl)acetamide?
N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-methoxyphenyl)acetamide has a molecular weight of 515.68 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3190738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).