(2S)-2-[[4-[2-(2,4-diamino-5-prop-2-enyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid

C24H30N6O5 — CID 118987408

IUPAC(2S)-2-[[4-[2-(2,4-diamino-5-prop-2-enyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid
SMILESC=CCN1c2c(N)nc(N)nc2CCC1CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C24H30N6O5/c1-2-13-30-16(9-10-17-20(30)21(25)29-24(26)28-17)8-5-14-3-6-15(7-4-14)22(33)27-18(23(34)35)11-12-19(31)32/h2-4,6-7,16,18H,1,5,8-13H2,(H,27,33)(H,31,32)(H,34,35)(H4,25,26,28,29)/t16?,18-/m0/s1
InChIKeyDEBJPENCWFJHRI-DAFXYXGESA-N
MW482.54 g/mol
LogP1.63
Rot. Bonds11

About (2S)-2-[[4-[2-(2,4-diamino-5-prop-2-enyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[2-(2,4-diamino-5-prop-2-enyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid (PubChem CID 118987408) has the molecular formula C24H30N6O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(2,4-diamino-5-prop-2-enyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-(2,4-diamino-5-prop-2-enyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid
PubChem CID118987408
Molecular FormulaC24H30N6O5
Molecular Weight482.54 g/mol
Exact Mass482.23
IUPAC Name(2S)-2-[[4-[2-(2,4-diamino-5-prop-2-enyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid
SMILESC=CCN1c2c(N)nc(N)nc2CCC1CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C24H30N6O5/c1-2-13-30-16(9-10-17-20(30)21(25)29-24(26)28-17)8-5-14-3-6-15(7-4-14)22(33)27-18(23(34)35)11-12-19(31)32/h2-4,6-7,16,18H,1,5,8-13H2,(H,27,33)(H,31,32)(H,34,35)(H4,25,26,28,29)/t16?,18-/m0/s1
InChIKeyDEBJPENCWFJHRI-DAFXYXGESA-N
XLogP1.63
TPSA184.76 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-[2-(2,4-diamino-5-prop-2-enyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-(2,4-diamino-5-prop-2-enyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[2-(2,4-diamino-5-prop-2-enyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid (CID 118987408) is (2S)-2-[[4-[2-(2,4-diamino-5-prop-2-enyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[2-(2,4-diamino-5-prop-2-enyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[2-(2,4-diamino-5-prop-2-enyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid is C=CCN1c2c(N)nc(N)nc2CCC1CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-[2-(2,4-diamino-5-prop-2-enyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid?
The InChIKey is DEBJPENCWFJHRI-DAFXYXGESA-N. The full InChI is InChI=1S/C24H30N6O5/c1-2-13-30-16(9-10-17-20(30)21(25)29-24(26)28-17)8-5-14-3-6-15(7-4-14)22(33)27-18(23(34)35)11-12-19(31)32/h2-4,6-7,16,18H,1,5,8-13H2,(H,27,33)(H,31,32)(H,34,35)(H4,25,26,28,29)/t16?,18-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-(2,4-diamino-5-prop-2-enyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[2-(2,4-diamino-5-prop-2-enyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid has a molecular weight of 482.54 g/mol, XLogP of 1.63, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-(2,4-diamino-5-prop-2-enyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 118987408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).