6-[[4-[[1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrole-2-carbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid

C29H40N4O5 — CID 135199627

IUPAC6-[[4-[[1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrole-2-carbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid
SMILESCCN(C(=O)Cn1cccc1C(=O)NC1CCC(C(=O)NCCCCCC(=O)O)CC1)c1cccc(C)c1
InChIInChI=1S/C29H40N4O5/c1-3-33(24-10-7-9-21(2)19-24)26(34)20-32-18-8-11-25(32)29(38)31-23-15-13-22(14-16-23)28(37)30-17-6-4-5-12-27(35)36/h7-11,18-19,22-23H,3-6,12-17,20H2,1-2H3,(H,30,37)(H,31,38)(H,35,36)
InChIKeyZIFSHCIMGSPSBK-UHFFFAOYSA-N
MW524.66 g/mol
LogP3.90
Rot. Bonds13

About 6-[[4-[[1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrole-2-carbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid

6-[[4-[[1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrole-2-carbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid (PubChem CID 135199627) has the molecular formula C29H40N4O5 and a molecular weight of 524.66 g/mol. Its IUPAC name is 6-[[4-[[1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrole-2-carbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[4-[[1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrole-2-carbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid
PubChem CID135199627
Molecular FormulaC29H40N4O5
Molecular Weight524.66 g/mol
Exact Mass524.30
IUPAC Name6-[[4-[[1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrole-2-carbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid
SMILESCCN(C(=O)Cn1cccc1C(=O)NC1CCC(C(=O)NCCCCCC(=O)O)CC1)c1cccc(C)c1
InChIInChI=1S/C29H40N4O5/c1-3-33(24-10-7-9-21(2)19-24)26(34)20-32-18-8-11-25(32)29(38)31-23-15-13-22(14-16-23)28(37)30-17-6-4-5-12-27(35)36/h7-11,18-19,22-23H,3-6,12-17,20H2,1-2H3,(H,30,37)(H,31,38)(H,35,36)
InChIKeyZIFSHCIMGSPSBK-UHFFFAOYSA-N
XLogP3.90
TPSA120.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[[4-[[1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrole-2-carbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid with MolForge

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Related Compounds

6-[[4-[3-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-3-oxopropyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 147086465
4-[[4-[[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid
CID 163434733
4-N-ethyl-4-N-(3-methylphenyl)-1-N-pentylcyclohexane-1,4-dicarboxamide
CID 109149897
N-cyclopropyl-N'-ethyl-N'-(3-methylphenyl)propanediamide
CID 108941153
4-[[4-[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]cyclohexanecarbonyl]amino]piperidine-1-carboxylic acid
CID 146521305
N-cyclopentyl-N'-ethyl-N'-(3-methylphenyl)propanediamide
CID 108942305
1-N-[2-(dimethylamino)ethyl]-4-N-ethyl-4-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109147165
6-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]hexanoic acid
CID 119220217
5-[[ethyl-(3-methylphenyl)carbamoyl]amino]-5-oxopentanoic acid
CID 61102427
4-[(1-propylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 60808069
4-[[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid
CID 147752050
4-N-ethyl-1-N-[(4-fluorophenyl)methyl]-4-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109148470

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrole-2-carbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid?
The IUPAC name of 6-[[4-[[1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrole-2-carbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid (CID 135199627) is 6-[[4-[[1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrole-2-carbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[4-[[1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrole-2-carbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid?
The canonical SMILES for 6-[[4-[[1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrole-2-carbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid is CCN(C(=O)Cn1cccc1C(=O)NC1CCC(C(=O)NCCCCCC(=O)O)CC1)c1cccc(C)c1.
What is the InChIKey of 6-[[4-[[1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrole-2-carbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid?
The InChIKey is ZIFSHCIMGSPSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O5/c1-3-33(24-10-7-9-21(2)19-24)26(34)20-32-18-8-11-25(32)29(38)31-23-15-13-22(14-16-23)28(37)30-17-6-4-5-12-27(35)36/h7-11,18-19,22-23H,3-6,12-17,20H2,1-2H3,(H,30,37)(H,31,38)(H,35,36).
What are the key properties of 6-[[4-[[1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrole-2-carbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid?
6-[[4-[[1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrole-2-carbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid has a molecular weight of 524.66 g/mol, XLogP of 3.90, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[[1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrole-2-carbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid is sourced from PubChem (CID 135199627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).