[3-[[2-(1H-indole-2-carbonylamino)acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] heptanoate;propane

C29H42N4O6 — CID 166537640

IUPAC[3-[[2-(1H-indole-2-carbonylamino)acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] heptanoate;propane
SMILESCCC.CCCCCCC(=O)OCC(=O)C(CC1CCNC1=O)NC(=O)CNC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C26H34N4O6.C3H8/c1-2-3-4-5-10-24(33)36-16-22(31)20(14-18-11-12-27-25(18)34)30-23(32)15-28-26(35)21-13-17-8-6-7-9-19(17)29-21;1-3-2/h6-9,13,18,20,29H,2-5,10-12,14-16H2,1H3,(H,27,34)(H,28,35)(H,30,32);3H2,1-2H3
InChIKeyFMKPNSQZMCCBFB-UHFFFAOYSA-N
MW542.68 g/mol
LogP3.41
Rot. Bonds14

About [3-[[2-(1H-indole-2-carbonylamino)acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] heptanoate;propane

[3-[[2-(1H-indole-2-carbonylamino)acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] heptanoate;propane (PubChem CID 166537640) has the molecular formula C29H42N4O6 and a molecular weight of 542.68 g/mol. Its IUPAC name is [3-[[2-(1H-indole-2-carbonylamino)acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] heptanoate;propane.

Molecular Properties

Compound Name[3-[[2-(1H-indole-2-carbonylamino)acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] heptanoate;propane
PubChem CID166537640
Molecular FormulaC29H42N4O6
Molecular Weight542.68 g/mol
Exact Mass542.31
IUPAC Name[3-[[2-(1H-indole-2-carbonylamino)acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] heptanoate;propane
SMILESCCC.CCCCCCC(=O)OCC(=O)C(CC1CCNC1=O)NC(=O)CNC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C26H34N4O6.C3H8/c1-2-3-4-5-10-24(33)36-16-22(31)20(14-18-11-12-27-25(18)34)30-23(32)15-28-26(35)21-13-17-8-6-7-9-19(17)29-21;1-3-2/h6-9,13,18,20,29H,2-5,10-12,14-16H2,1H3,(H,27,34)(H,28,35)(H,30,32);3H2,1-2H3
InChIKeyFMKPNSQZMCCBFB-UHFFFAOYSA-N
XLogP3.41
TPSA146.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[[2-(1H-indole-2-carbonylamino)acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] heptanoate;propane with MolForge

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Launch Full Analysis

Related Compounds

N-[2-oxo-2-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]ethyl]-1H-indole-2-carboxamide
CID 163226879
[(3S)-3-(chloroamino)-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] heptanoate
CID 167338959
[3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,6-dimethylbenzoate;propane
CID 143139081
1,2-difluoro-4-methylcyclohexane;N-[2-oxo-2-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]ethyl]-1H-indole-2-carboxamide
CID 145343855
[3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 2-amino-3-methylbutanoate
CID 170611211
[(3S)-3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-amino-3-methylbutanoate
CID 170611274
[3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 2-amino-3-methylbutanoate;methylcyclopropane
CID 170611210
N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide;ethane
CID 166156990
N-[2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-7-fluoro-1H-indole-2-carboxamide
CID 170611255
N-[2-[[4-chloro-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide
CID 156882320
[(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] benzoate
CID 164544451
N-[(1S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-1H-indole-2-carboxamide
CID 166156911

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(1H-indole-2-carbonylamino)acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] heptanoate;propane?
The IUPAC name of [3-[[2-(1H-indole-2-carbonylamino)acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] heptanoate;propane (CID 166537640) is [3-[[2-(1H-indole-2-carbonylamino)acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] heptanoate;propane.
What is the SMILES notation for [3-[[2-(1H-indole-2-carbonylamino)acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] heptanoate;propane?
The canonical SMILES for [3-[[2-(1H-indole-2-carbonylamino)acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] heptanoate;propane is CCC.CCCCCCC(=O)OCC(=O)C(CC1CCNC1=O)NC(=O)CNC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of [3-[[2-(1H-indole-2-carbonylamino)acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] heptanoate;propane?
The InChIKey is FMKPNSQZMCCBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O6.C3H8/c1-2-3-4-5-10-24(33)36-16-22(31)20(14-18-11-12-27-25(18)34)30-23(32)15-28-26(35)21-13-17-8-6-7-9-19(17)29-21;1-3-2/h6-9,13,18,20,29H,2-5,10-12,14-16H2,1H3,(H,27,34)(H,28,35)(H,30,32);3H2,1-2H3.
What are the key properties of [3-[[2-(1H-indole-2-carbonylamino)acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] heptanoate;propane?
[3-[[2-(1H-indole-2-carbonylamino)acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] heptanoate;propane has a molecular weight of 542.68 g/mol, XLogP of 3.41, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(1H-indole-2-carbonylamino)acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] heptanoate;propane is sourced from PubChem (CID 166537640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).