(2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

C26H32N6O4 — CID 70293225

IUPAC(2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
SMILESNC(=O)c1cnc2c(c1)CCC2.NCCC[C@@H](N)C(=O)N[C@@H](Cc1cnc2ccccc2c1)C(=O)O
InChIInChI=1S/C17H22N4O3.C9H10N2O/c18-7-3-5-13(19)16(22)21-15(17(23)24)9-11-8-12-4-1-2-6-14(12)20-10-11;10-9(12)7-4-6-2-1-3-8(6)11-5-7/h1-2,4,6,8,10,13,15H,3,5,7,9,18-19H2,(H,21,22)(H,23,24);4-5H,1-3H2,(H2,10,12)/t13-,15+;/m1./s1
InChIKeyLVYFXRVFZQIJCB-PBCQUBLHSA-N
MW492.58 g/mol
LogP1.08
Rot. Bonds9

About (2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

(2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide (PubChem CID 70293225) has the molecular formula C26H32N6O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
PubChem CID70293225
Molecular FormulaC26H32N6O4
Molecular Weight492.58 g/mol
Exact Mass492.25
IUPAC Name(2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
SMILESNC(=O)c1cnc2c(c1)CCC2.NCCC[C@@H](N)C(=O)N[C@@H](Cc1cnc2ccccc2c1)C(=O)O
InChIInChI=1S/C17H22N4O3.C9H10N2O/c18-7-3-5-13(19)16(22)21-15(17(23)24)9-11-8-12-4-1-2-6-14(12)20-10-11;10-9(12)7-4-6-2-1-3-8(6)11-5-7/h1-2,4,6,8,10,13,15H,3,5,7,9,18-19H2,(H,21,22)(H,23,24);4-5H,1-3H2,(H2,10,12)/t13-,15+;/m1./s1
InChIKeyLVYFXRVFZQIJCB-PBCQUBLHSA-N
XLogP1.08
TPSA187.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?
The IUPAC name of (2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide (CID 70293225) is (2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide.
What is the SMILES notation for (2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?
The canonical SMILES for (2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide is NC(=O)c1cnc2c(c1)CCC2.NCCC[C@@H](N)C(=O)N[C@@H](Cc1cnc2ccccc2c1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?
The InChIKey is LVYFXRVFZQIJCB-PBCQUBLHSA-N. The full InChI is InChI=1S/C17H22N4O3.C9H10N2O/c18-7-3-5-13(19)16(22)21-15(17(23)24)9-11-8-12-4-1-2-6-14(12)20-10-11;10-9(12)7-4-6-2-1-3-8(6)11-5-7/h1-2,4,6,8,10,13,15H,3,5,7,9,18-19H2,(H,21,22)(H,23,24);4-5H,1-3H2,(H2,10,12)/t13-,15+;/m1./s1.
What are the key properties of (2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?
(2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 1.08, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide is sourced from PubChem (CID 70293225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).