(2S)-2-[[4-[(2-amino-4-methylquinolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid

C26H26N4O5 — CID 14991353

IUPAC(2S)-2-[[4-[(2-amino-4-methylquinolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
SMILESC#CCN(Cc1ccc2nc(N)cc(C)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C26H26N4O5/c1-3-12-30(15-17-4-9-21-20(14-17)16(2)13-23(27)28-21)19-7-5-18(6-8-19)25(33)29-22(26(34)35)10-11-24(31)32/h1,4-9,13-14,22H,10-12,15H2,2H3,(H2,27,28)(H,29,33)(H,31,32)(H,34,35)/t22-/m0/s1
InChIKeyIAQMHGMXJODOMU-QFIPXVFZSA-N
MW474.52 g/mol
LogP2.81
Rot. Bonds10

About (2S)-2-[[4-[(2-amino-4-methylquinolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[(2-amino-4-methylquinolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid (PubChem CID 14991353) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-methylquinolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-amino-4-methylquinolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
PubChem CID14991353
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Name(2S)-2-[[4-[(2-amino-4-methylquinolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
SMILESC#CCN(Cc1ccc2nc(N)cc(C)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C26H26N4O5/c1-3-12-30(15-17-4-9-21-20(14-17)16(2)13-23(27)28-21)19-7-5-18(6-8-19)25(33)29-22(26(34)35)10-11-24(31)32/h1,4-9,13-14,22H,10-12,15H2,2H3,(H2,27,28)(H,29,33)(H,31,32)(H,34,35)/t22-/m0/s1
InChIKeyIAQMHGMXJODOMU-QFIPXVFZSA-N
XLogP2.81
TPSA145.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-[(2-amino-4-methylquinolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid with MolForge

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Related Compounds

Quinaspar
CID 29334
N-(4-(((2,4-Diamino-6-quinazolinyl)methyl)amino)benzoyl)-L-glutamic acid
CID 101200
2-{4-[(2,4-Diamino-quinazolin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid
CID 353015
ch-1504 l-isomer
CID 11532464
2-{4-[(2,4-Diamino-quinazolin-5-ylmethyl)-amino]-benzoylamino}-pentanedioic acid
CID 9980556
(2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 13833750
2-{4-[(2,4-Diamino-7-methyl-pyrido[2,3-d]pyrimidin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid
CID 14077668
2-{4-[(2,4-Diamino-5,7-dimethyl-pyrido[2,3-d]pyrimidin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid
CID 14077672
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid
CID 15138810
2-({4-[(2,4-Diamino-quinazolin-6-ylmethyl)-amino]-naphthalene-1-carbonyl}-amino)-pentanedioic acid
CID 44354670
(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid
CID 90672043
2-{4-[(2,4-Diamino-quinazolin-6-ylmethyl)-methyl-amino]-benzoylamino}-pentanedioic acid
CID 269322

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-methylquinolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[(2-amino-4-methylquinolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid (CID 14991353) is (2S)-2-[[4-[(2-amino-4-methylquinolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-methylquinolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[(2-amino-4-methylquinolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid is C#CCN(Cc1ccc2nc(N)cc(C)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-[(2-amino-4-methylquinolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is IAQMHGMXJODOMU-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-3-12-30(15-17-4-9-21-20(14-17)16(2)13-23(27)28-21)19-7-5-18(6-8-19)25(33)29-22(26(34)35)10-11-24(31)32/h1,4-9,13-14,22H,10-12,15H2,2H3,(H2,27,28)(H,29,33)(H,31,32)(H,34,35)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2-amino-4-methylquinolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[(2-amino-4-methylquinolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 474.52 g/mol, XLogP of 2.81, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2-amino-4-methylquinolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 14991353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).