(2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-hydroxy-1H-cyclopenta[d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

C26H29N5O9 — CID 22849013

IUPAC(2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-hydroxy-1H-cyclopenta[d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
SMILESNc1nc(O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc3)ccc-2[nH]1
InChIInChI=1S/C26H29N5O9/c27-26-30-16-8-7-14(21(16)23(36)31-26)4-1-13-2-5-15(6-3-13)22(35)29-18(25(39)40)9-11-19(32)28-17(24(37)38)10-12-20(33)34/h2-3,5-8,17-18,36H,1,4,9-12H2,(H,28,32)(H,29,35)(H,33,34)(H,37,38)(H,39,40)(H3,27,30,31)/t17-,18-/m0/s1
InChIKeyCPGFOFNERYDTHJ-ROUUACIJSA-N
MW555.54 g/mol
LogP0.98
Rot. Bonds14

About (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-hydroxy-1H-cyclopenta[d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

(2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-hydroxy-1H-cyclopenta[d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid (PubChem CID 22849013) has the molecular formula C26H29N5O9 and a molecular weight of 555.54 g/mol. Its IUPAC name is (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-hydroxy-1H-cyclopenta[d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-hydroxy-1H-cyclopenta[d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
PubChem CID22849013
Molecular FormulaC26H29N5O9
Molecular Weight555.54 g/mol
Exact Mass555.20
IUPAC Name(2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-hydroxy-1H-cyclopenta[d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
SMILESNc1nc(O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc3)ccc-2[nH]1
InChIInChI=1S/C26H29N5O9/c27-26-30-16-8-7-14(21(16)23(36)31-26)4-1-13-2-5-15(6-3-13)22(35)29-18(25(39)40)9-11-19(32)28-17(24(37)38)10-12-20(33)34/h2-3,5-8,17-18,36H,1,4,9-12H2,(H,28,32)(H,29,35)(H,33,34)(H,37,38)(H,39,40)(H3,27,30,31)/t17-,18-/m0/s1
InChIKeyCPGFOFNERYDTHJ-ROUUACIJSA-N
XLogP0.98
TPSA245.03 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.54
LogP ≤ 50.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-hydroxy-1H-cyclopenta[d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

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
(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135410875
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
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 167287835
(2S)-2-[[(4S)-4-[[4-[2-(2-amino-1-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 171380317
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
2-[[4-[7-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)heptyl]benzoyl]amino]pentanedioic acid
CID 135794245
(2S)-2-[[4-[3-(2-amino-4-oxo-6,7-dihydro-3H-cyclopenta[d]pyrimidin-5-ylidene)propyl]benzoyl]amino]pentanedioic acid
CID 139903181
(2S)-2-[[4-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]benzoyl]amino]pentanedioic acid
CID 135493624

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-hydroxy-1H-cyclopenta[d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-hydroxy-1H-cyclopenta[d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid (CID 22849013) is (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-hydroxy-1H-cyclopenta[d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-hydroxy-1H-cyclopenta[d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-hydroxy-1H-cyclopenta[d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid is Nc1nc(O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc3)ccc-2[nH]1.
What is the InChIKey of (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-hydroxy-1H-cyclopenta[d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?
The InChIKey is CPGFOFNERYDTHJ-ROUUACIJSA-N. The full InChI is InChI=1S/C26H29N5O9/c27-26-30-16-8-7-14(21(16)23(36)31-26)4-1-13-2-5-15(6-3-13)22(35)29-18(25(39)40)9-11-19(32)28-17(24(37)38)10-12-20(33)34/h2-3,5-8,17-18,36H,1,4,9-12H2,(H,28,32)(H,29,35)(H,33,34)(H,37,38)(H,39,40)(H3,27,30,31)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-hydroxy-1H-cyclopenta[d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?
(2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-hydroxy-1H-cyclopenta[d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid has a molecular weight of 555.54 g/mol, XLogP of 0.98, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-hydroxy-1H-cyclopenta[d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 22849013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).