6-[4-(4-tert-butylphenyl)phenyl]-3-[ethyl-[[2-(1H-indol-3-yl)-1-phenylethyl]carbamoyl]carbamoyl]hexanoic acid

C42H47N3O4 — CID 150591967

IUPAC6-[4-(4-tert-butylphenyl)phenyl]-3-[ethyl-[[2-(1H-indol-3-yl)-1-phenylethyl]carbamoyl]carbamoyl]hexanoic acid
SMILESCCN(C(=O)NC(Cc1c[nH]c2ccccc12)c1ccccc1)C(=O)C(CCCc1ccc(-c2ccc(C(C)(C)C)cc2)cc1)CC(=O)O
InChIInChI=1S/C42H47N3O4/c1-5-45(41(49)44-38(32-13-7-6-8-14-32)26-34-28-43-37-17-10-9-16-36(34)37)40(48)33(27-39(46)47)15-11-12-29-18-20-30(21-19-29)31-22-24-35(25-23-31)42(2,3)4/h6-10,13-14,16-25,28,33,38,43H,5,11-12,15,26-27H2,1-4H3,(H,44,49)(H,46,47)
InChIKeyIQBHXTUHPKUREE-UHFFFAOYSA-N
MW657.86 g/mol
LogP9.09
Rot. Bonds13

About 6-[4-(4-tert-butylphenyl)phenyl]-3-[ethyl-[[2-(1H-indol-3-yl)-1-phenylethyl]carbamoyl]carbamoyl]hexanoic acid

6-[4-(4-tert-butylphenyl)phenyl]-3-[ethyl-[[2-(1H-indol-3-yl)-1-phenylethyl]carbamoyl]carbamoyl]hexanoic acid (PubChem CID 150591967) has the molecular formula C42H47N3O4 and a molecular weight of 657.86 g/mol. Its IUPAC name is 6-[4-(4-tert-butylphenyl)phenyl]-3-[ethyl-[[2-(1H-indol-3-yl)-1-phenylethyl]carbamoyl]carbamoyl]hexanoic acid.

Molecular Properties

Compound Name6-[4-(4-tert-butylphenyl)phenyl]-3-[ethyl-[[2-(1H-indol-3-yl)-1-phenylethyl]carbamoyl]carbamoyl]hexanoic acid
PubChem CID150591967
Molecular FormulaC42H47N3O4
Molecular Weight657.86 g/mol
Exact Mass657.36
IUPAC Name6-[4-(4-tert-butylphenyl)phenyl]-3-[ethyl-[[2-(1H-indol-3-yl)-1-phenylethyl]carbamoyl]carbamoyl]hexanoic acid
SMILESCCN(C(=O)NC(Cc1c[nH]c2ccccc12)c1ccccc1)C(=O)C(CCCc1ccc(-c2ccc(C(C)(C)C)cc2)cc1)CC(=O)O
InChIInChI=1S/C42H47N3O4/c1-5-45(41(49)44-38(32-13-7-6-8-14-32)26-34-28-43-37-17-10-9-16-36(34)37)40(48)33(27-39(46)47)15-11-12-29-18-20-30(21-19-29)31-22-24-35(25-23-31)42(2,3)4/h6-10,13-14,16-25,28,33,38,43H,5,11-12,15,26-27H2,1-4H3,(H,44,49)(H,46,47)
InChIKeyIQBHXTUHPKUREE-UHFFFAOYSA-N
XLogP9.09
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.86
LogP ≤ 59.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamoyl]-6-[4-(4-nitrophenyl)phenyl]hexanoic acid
CID 70251658
3-[ethyl(1H-indol-3-yl)carbamoyl]-5-phenylpentanoic acid
CID 69486758
(2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 7303855
N-[(1S)-1,2-diphenylethyl]-2-(1H-indol-3-yl)acetamide
CID 9442039
4-[(2S)-3-[[(2S)-3-carboxy-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]benzoic acid
CID 176753234
1-[(4-tert-butylphenyl)methyl]-3-(4-ethylphenyl)-1-[2-(1H-indol-3-yl)ethyl]urea
CID 4264317
3-[2-[[(1S)-3-[benzyl(methyl)amino]-3-oxo-1-phenylpropyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid
CID 67716218
(2R)-2-[ethyl(methyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 175558503
3-(1H-indol-3-yl)-2-phenylpropanoic acid
CID 71683616
methyl 3-(1H-indol-3-yl)-2-phenylpropanoate
CID 134951107
(2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 90882540
2-[butyl-[(2S)-2-hydroxypentyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 93116372

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-tert-butylphenyl)phenyl]-3-[ethyl-[[2-(1H-indol-3-yl)-1-phenylethyl]carbamoyl]carbamoyl]hexanoic acid?
The IUPAC name of 6-[4-(4-tert-butylphenyl)phenyl]-3-[ethyl-[[2-(1H-indol-3-yl)-1-phenylethyl]carbamoyl]carbamoyl]hexanoic acid (CID 150591967) is 6-[4-(4-tert-butylphenyl)phenyl]-3-[ethyl-[[2-(1H-indol-3-yl)-1-phenylethyl]carbamoyl]carbamoyl]hexanoic acid.
What is the SMILES notation for 6-[4-(4-tert-butylphenyl)phenyl]-3-[ethyl-[[2-(1H-indol-3-yl)-1-phenylethyl]carbamoyl]carbamoyl]hexanoic acid?
The canonical SMILES for 6-[4-(4-tert-butylphenyl)phenyl]-3-[ethyl-[[2-(1H-indol-3-yl)-1-phenylethyl]carbamoyl]carbamoyl]hexanoic acid is CCN(C(=O)NC(Cc1c[nH]c2ccccc12)c1ccccc1)C(=O)C(CCCc1ccc(-c2ccc(C(C)(C)C)cc2)cc1)CC(=O)O.
What is the InChIKey of 6-[4-(4-tert-butylphenyl)phenyl]-3-[ethyl-[[2-(1H-indol-3-yl)-1-phenylethyl]carbamoyl]carbamoyl]hexanoic acid?
The InChIKey is IQBHXTUHPKUREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N3O4/c1-5-45(41(49)44-38(32-13-7-6-8-14-32)26-34-28-43-37-17-10-9-16-36(34)37)40(48)33(27-39(46)47)15-11-12-29-18-20-30(21-19-29)31-22-24-35(25-23-31)42(2,3)4/h6-10,13-14,16-25,28,33,38,43H,5,11-12,15,26-27H2,1-4H3,(H,44,49)(H,46,47).
What are the key properties of 6-[4-(4-tert-butylphenyl)phenyl]-3-[ethyl-[[2-(1H-indol-3-yl)-1-phenylethyl]carbamoyl]carbamoyl]hexanoic acid?
6-[4-(4-tert-butylphenyl)phenyl]-3-[ethyl-[[2-(1H-indol-3-yl)-1-phenylethyl]carbamoyl]carbamoyl]hexanoic acid has a molecular weight of 657.86 g/mol, XLogP of 9.09, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-tert-butylphenyl)phenyl]-3-[ethyl-[[2-(1H-indol-3-yl)-1-phenylethyl]carbamoyl]carbamoyl]hexanoic acid is sourced from PubChem (CID 150591967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).