(2S)-2-[[4-[3-(2-amino-4-oxo-6,7-dihydro-3H-cyclopenta[d]pyrimidin-5-ylidene)propyl]benzoyl]amino]pentanedioic acid

C22H24N4O6 — CID 139903181

IUPAC(2S)-2-[[4-[3-(2-amino-4-oxo-6,7-dihydro-3H-cyclopenta[d]pyrimidin-5-ylidene)propyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc2c(c(=O)[nH]1)C(=CCCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CC2
InChIInChI=1S/C22H24N4O6/c23-22-25-15-9-8-13(18(15)20(30)26-22)3-1-2-12-4-6-14(7-5-12)19(29)24-16(21(31)32)10-11-17(27)28/h3-7,16H,1-2,8-11H2,(H,24,29)(H,27,28)(H,31,32)(H3,23,25,26,30)/t16-/m0/s1
InChIKeyOJWHISHJMNHJTD-INIZCTEOSA-N
MW440.46 g/mol
LogP1.36
Rot. Bonds9

About (2S)-2-[[4-[3-(2-amino-4-oxo-6,7-dihydro-3H-cyclopenta[d]pyrimidin-5-ylidene)propyl]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[3-(2-amino-4-oxo-6,7-dihydro-3H-cyclopenta[d]pyrimidin-5-ylidene)propyl]benzoyl]amino]pentanedioic acid (PubChem CID 139903181) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is (2S)-2-[[4-[3-(2-amino-4-oxo-6,7-dihydro-3H-cyclopenta[d]pyrimidin-5-ylidene)propyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[3-(2-amino-4-oxo-6,7-dihydro-3H-cyclopenta[d]pyrimidin-5-ylidene)propyl]benzoyl]amino]pentanedioic acid
PubChem CID139903181
Molecular FormulaC22H24N4O6
Molecular Weight440.46 g/mol
Exact Mass440.17
IUPAC Name(2S)-2-[[4-[3-(2-amino-4-oxo-6,7-dihydro-3H-cyclopenta[d]pyrimidin-5-ylidene)propyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc2c(c(=O)[nH]1)C(=CCCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CC2
InChIInChI=1S/C22H24N4O6/c23-22-25-15-9-8-13(18(15)20(30)26-22)3-1-2-12-4-6-14(7-5-12)19(29)24-16(21(31)32)10-11-17(27)28/h3-7,16H,1-2,8-11H2,(H,24,29)(H,27,28)(H,31,32)(H3,23,25,26,30)/t16-/m0/s1
InChIKeyOJWHISHJMNHJTD-INIZCTEOSA-N
XLogP1.36
TPSA175.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 51.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

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-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135410875
(2S)-2-[[4-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]benzoyl]amino]pentanedioic acid
CID 135493624
D-Pemetrexed Hydrate
CID 137190285
(2S)-2-[[4-[5-(2-amino-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]benzoyl]amino]pentanedioic acid
CID 138504509
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-[2-(2-amino-4,6-dioxo-5,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135565729
(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
2-[[4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 171369709
(2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 135877968

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[3-(2-amino-4-oxo-6,7-dihydro-3H-cyclopenta[d]pyrimidin-5-ylidene)propyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[3-(2-amino-4-oxo-6,7-dihydro-3H-cyclopenta[d]pyrimidin-5-ylidene)propyl]benzoyl]amino]pentanedioic acid (CID 139903181) is (2S)-2-[[4-[3-(2-amino-4-oxo-6,7-dihydro-3H-cyclopenta[d]pyrimidin-5-ylidene)propyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[3-(2-amino-4-oxo-6,7-dihydro-3H-cyclopenta[d]pyrimidin-5-ylidene)propyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[3-(2-amino-4-oxo-6,7-dihydro-3H-cyclopenta[d]pyrimidin-5-ylidene)propyl]benzoyl]amino]pentanedioic acid is Nc1nc2c(c(=O)[nH]1)C(=CCCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CC2.
What is the InChIKey of (2S)-2-[[4-[3-(2-amino-4-oxo-6,7-dihydro-3H-cyclopenta[d]pyrimidin-5-ylidene)propyl]benzoyl]amino]pentanedioic acid?
The InChIKey is OJWHISHJMNHJTD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N4O6/c23-22-25-15-9-8-13(18(15)20(30)26-22)3-1-2-12-4-6-14(7-5-12)19(29)24-16(21(31)32)10-11-17(27)28/h3-7,16H,1-2,8-11H2,(H,24,29)(H,27,28)(H,31,32)(H3,23,25,26,30)/t16-/m0/s1.
What are the key properties of (2S)-2-[[4-[3-(2-amino-4-oxo-6,7-dihydro-3H-cyclopenta[d]pyrimidin-5-ylidene)propyl]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[3-(2-amino-4-oxo-6,7-dihydro-3H-cyclopenta[d]pyrimidin-5-ylidene)propyl]benzoyl]amino]pentanedioic acid has a molecular weight of 440.46 g/mol, XLogP of 1.36, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[3-(2-amino-4-oxo-6,7-dihydro-3H-cyclopenta[d]pyrimidin-5-ylidene)propyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 139903181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).