(2S)-2-[[4-[2-[(4aS,6R)-2-amino-4-oxo-4a,5,6,7-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]benzoyl]amino]pentanedioic acid

C21H25N5O6 — CID 136744459

IUPAC(2S)-2-[[4-[2-[(4aS,6R)-2-amino-4-oxo-4a,5,6,7-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]benzoyl]amino]pentanedioic acid
SMILESNC1=NC2=NC[C@H](CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C[C@@H]2C(=O)N1
InChIInChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,14-15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,23,25,26,30)/t12-,14+,15+/m1/s1
InChIKeyZIXNNHANGXIXPX-SNPRPXQTSA-N
MW443.46 g/mol
LogP0.15
Rot. Bonds9

About (2S)-2-[[4-[2-[(4aS,6R)-2-amino-4-oxo-4a,5,6,7-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[2-[(4aS,6R)-2-amino-4-oxo-4a,5,6,7-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]benzoyl]amino]pentanedioic acid (PubChem CID 136744459) has the molecular formula C21H25N5O6 and a molecular weight of 443.46 g/mol. Its IUPAC name is (2S)-2-[[4-[2-[(4aS,6R)-2-amino-4-oxo-4a,5,6,7-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-[(4aS,6R)-2-amino-4-oxo-4a,5,6,7-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]benzoyl]amino]pentanedioic acid
PubChem CID136744459
Molecular FormulaC21H25N5O6
Molecular Weight443.46 g/mol
Exact Mass443.18
IUPAC Name(2S)-2-[[4-[2-[(4aS,6R)-2-amino-4-oxo-4a,5,6,7-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]benzoyl]amino]pentanedioic acid
SMILESNC1=NC2=NC[C@H](CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C[C@@H]2C(=O)N1
InChIInChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,14-15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,23,25,26,30)/t12-,14+,15+/m1/s1
InChIKeyZIXNNHANGXIXPX-SNPRPXQTSA-N
XLogP0.15
TPSA183.54 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 50.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[4-[2-[(4aS,6R)-2-amino-4-oxo-4a,5,6,7-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]benzoyl]amino]pentanedioic acid with MolForge

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Related Compounds

2-[[4-[2-(2-amino-4-oxo-4a,5,6,7-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 146160285
2-[[4-[2-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 136955165
(2S)-2-[[4-[2-(2-amino-4,6-dioxo-5,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135565729
calcium bis((4S)-4-[[4-[(2-amino-5-methyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)
CID 138059374
2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 135758947
(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135410875
(2S)-2-[[4-[2-(2-amino-6-deuterio-4-oxo-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135949516
(2S)-2-[[4-[4-(2,4-diamino-5-fluoro-6-oxo-1,4-dihydropyrimidin-5-yl)-3-fluorobutyl]benzoyl]amino]pentanedioic acid
CID 67828467
(2S)-2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 136702970
(2S)-2-[[4-[2-(2-amino-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135480180
D-Pemetrexed Hydrate
CID 137190285
disodium;2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid;hydride
CID 173109828

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-[(4aS,6R)-2-amino-4-oxo-4a,5,6,7-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[2-[(4aS,6R)-2-amino-4-oxo-4a,5,6,7-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]benzoyl]amino]pentanedioic acid (CID 136744459) is (2S)-2-[[4-[2-[(4aS,6R)-2-amino-4-oxo-4a,5,6,7-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[2-[(4aS,6R)-2-amino-4-oxo-4a,5,6,7-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[2-[(4aS,6R)-2-amino-4-oxo-4a,5,6,7-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]benzoyl]amino]pentanedioic acid is NC1=NC2=NC[C@H](CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C[C@@H]2C(=O)N1.
What is the InChIKey of (2S)-2-[[4-[2-[(4aS,6R)-2-amino-4-oxo-4a,5,6,7-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]benzoyl]amino]pentanedioic acid?
The InChIKey is ZIXNNHANGXIXPX-SNPRPXQTSA-N. The full InChI is InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,14-15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,23,25,26,30)/t12-,14+,15+/m1/s1.
What are the key properties of (2S)-2-[[4-[2-[(4aS,6R)-2-amino-4-oxo-4a,5,6,7-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[2-[(4aS,6R)-2-amino-4-oxo-4a,5,6,7-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]benzoyl]amino]pentanedioic acid has a molecular weight of 443.46 g/mol, XLogP of 0.15, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-[(4aS,6R)-2-amino-4-oxo-4a,5,6,7-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 136744459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).