(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

C20H21N5O7 — CID 135565729

IUPAC(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
SMILESNc1nc2c(c(=O)[nH]1)C(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C(=O)N2
InChIInChI=1S/C20H21N5O7/c21-20-24-15-14(18(30)25-20)11(17(29)23-15)6-3-9-1-4-10(5-2-9)16(28)22-12(19(31)32)7-8-13(26)27/h1-2,4-5,11-12H,3,6-8H2,(H,22,28)(H,26,27)(H,31,32)(H4,21,23,24,25,29,30)/t11?,12-/m0/s1
InChIKeyYVRHJHKPTURIID-KIYNQFGBSA-N
MW443.42 g/mol
LogP0.07
Rot. Bonds9

About (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

(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 (PubChem CID 135565729) has the molecular formula C20H21N5O7 and a molecular weight of 443.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135565729
Molecular FormulaC20H21N5O7
Molecular Weight443.42 g/mol
Exact Mass443.14
IUPAC Name(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
SMILESNc1nc2c(c(=O)[nH]1)C(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C(=O)N2
InChIInChI=1S/C20H21N5O7/c21-20-24-15-14(18(30)25-20)11(17(29)23-15)6-3-9-1-4-10(5-2-9)16(28)22-12(19(31)32)7-8-13(26)27/h1-2,4-5,11-12H,3,6-8H2,(H,22,28)(H,26,27)(H,31,32)(H4,21,23,24,25,29,30)/t11?,12-/m0/s1
InChIKeyYVRHJHKPTURIID-KIYNQFGBSA-N
XLogP0.07
TPSA204.57 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.42
LogP ≤ 50.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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-[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
2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 135758947
(2S)-2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 136702970
(2S)-2-[[4-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]benzoyl]amino]pentanedioic acid
CID 135493624
(2S)-2-[[4-[(2-amino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 135450844
(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-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]methyl]benzoyl]amino]pentanedioic acid
CID 135544291
D-Pemetrexed Hydrate
CID 137190285
2-[[4-[7-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)heptyl]benzoyl]amino]pentanedioic acid
CID 135794245
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
(2S)-2-[[4-[(2S,6R)-11-amino-13-oxo-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-4-yl]benzoyl]amino]pentanedioic acid
CID 136881995

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Nc1nc2c(c(=O)[nH]1)C(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C(=O)N2.
What is the InChIKey of (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?
The InChIKey is YVRHJHKPTURIID-KIYNQFGBSA-N. The full InChI is InChI=1S/C20H21N5O7/c21-20-24-15-14(18(30)25-20)11(17(29)23-15)6-3-9-1-4-10(5-2-9)16(28)22-12(19(31)32)7-8-13(26)27/h1-2,4-5,11-12H,3,6-8H2,(H,22,28)(H,26,27)(H,31,32)(H4,21,23,24,25,29,30)/t11?,12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 443.42 g/mol, XLogP of 0.07, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135565729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).