2-[[1-[2-carboxy-3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid

C26H38N4O6 — CID 67920956

IUPAC2-[[1-[2-carboxy-3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESNCCCC[C@H](N)C(=O)NCC(CC1(C(=O)NC2(C(=O)O)Cc3ccccc3C2)CCCC1)C(=O)O
InChIInChI=1S/C26H38N4O6/c27-12-6-3-9-20(28)21(31)29-16-19(22(32)33)13-25(10-4-5-11-25)23(34)30-26(24(35)36)14-17-7-1-2-8-18(17)15-26/h1-2,7-8,19-20H,3-6,9-16,27-28H2,(H,29,31)(H,30,34)(H,32,33)(H,35,36)/t19?,20-/m0/s1
InChIKeyKLKUMURUKMCSPY-ANYOKISRSA-N
MW502.61 g/mol
LogP0.95
Rot. Bonds13

About 2-[[1-[2-carboxy-3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid

2-[[1-[2-carboxy-3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 67920956) has the molecular formula C26H38N4O6 and a molecular weight of 502.61 g/mol. Its IUPAC name is 2-[[1-[2-carboxy-3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[2-carboxy-3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID67920956
Molecular FormulaC26H38N4O6
Molecular Weight502.61 g/mol
Exact Mass502.28
IUPAC Name2-[[1-[2-carboxy-3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESNCCCC[C@H](N)C(=O)NCC(CC1(C(=O)NC2(C(=O)O)Cc3ccccc3C2)CCCC1)C(=O)O
InChIInChI=1S/C26H38N4O6/c27-12-6-3-9-20(28)21(31)29-16-19(22(32)33)13-25(10-4-5-11-25)23(34)30-26(24(35)36)14-17-7-1-2-8-18(17)15-26/h1-2,7-8,19-20H,3-6,9-16,27-28H2,(H,29,31)(H,30,34)(H,32,33)(H,35,36)/t19?,20-/m0/s1
InChIKeyKLKUMURUKMCSPY-ANYOKISRSA-N
XLogP0.95
TPSA184.84 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 50.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-[(2R)-2-carboxy-3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 54000769
(2S)-2-[[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3-[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]propanoic acid
CID 6324648
(2R)-10-amino-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]decanoic acid
CID 54473396
2-[[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3-[1-[[(1S)-1-carboxy-2-[3-(methanesulfonamido)phenyl]ethyl]carbamoyl]cyclopentyl]propanoic acid
CID 70049482
2,6-diamino-N-(benzenesulfonylmethyl)hexanamide
CID 18957410
(1S,2R,4R)-4-[[1-[3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-carboxypropyl]cyclopentanecarbonyl]amino]-2-butylcyclohexane-1-carboxylic acid
CID 70057284
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 145456719
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 9209271
(2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[[(2S)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoic acid
CID 86756336
2,6-diamino-1-[7-[2-(methylamino)-3-phenylpropanoyl]-7-bicyclo[4.2.0]octa-1,3,5-trienyl]hexan-1-one
CID 67912500
cyclohexene-1,2-dicarboxylic acid;2,6-diaminohexanoic acid
CID 135385046
2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3648836

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-carboxy-3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[[1-[2-carboxy-3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid (CID 67920956) is 2-[[1-[2-carboxy-3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[[1-[2-carboxy-3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[[1-[2-carboxy-3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid is NCCCC[C@H](N)C(=O)NCC(CC1(C(=O)NC2(C(=O)O)Cc3ccccc3C2)CCCC1)C(=O)O.
What is the InChIKey of 2-[[1-[2-carboxy-3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is KLKUMURUKMCSPY-ANYOKISRSA-N. The full InChI is InChI=1S/C26H38N4O6/c27-12-6-3-9-20(28)21(31)29-16-19(22(32)33)13-25(10-4-5-11-25)23(34)30-26(24(35)36)14-17-7-1-2-8-18(17)15-26/h1-2,7-8,19-20H,3-6,9-16,27-28H2,(H,29,31)(H,30,34)(H,32,33)(H,35,36)/t19?,20-/m0/s1.
What are the key properties of 2-[[1-[2-carboxy-3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid?
2-[[1-[2-carboxy-3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 502.61 g/mol, XLogP of 0.95, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-carboxy-3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 67920956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).