(2S)-2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid

C20H25N5O6 — CID 135884475

IUPAC(2S)-2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc(N)c(CCCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
InChIInChI=1S/C20H25N5O6/c21-16-13(18(29)25-20(22)24-16)4-2-1-3-11-5-7-12(8-6-11)17(28)23-14(19(30)31)9-10-15(26)27/h5-8,14H,1-4,9-10H2,(H,23,28)(H,26,27)(H,30,31)(H5,21,22,24,25,29)/t14-/m0/s1
InChIKeyLNUHUIPUTGDPDG-AWEZNQCLSA-N
MW431.45 g/mol
LogP0.55
Rot. Bonds11

About (2S)-2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid (PubChem CID 135884475) has the molecular formula C20H25N5O6 and a molecular weight of 431.45 g/mol. Its IUPAC name is (2S)-2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
PubChem CID135884475
Molecular FormulaC20H25N5O6
Molecular Weight431.45 g/mol
Exact Mass431.18
IUPAC Name(2S)-2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc(N)c(CCCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
InChIInChI=1S/C20H25N5O6/c21-16-13(18(29)25-20(22)24-16)4-2-1-3-11-5-7-12(8-6-11)17(28)23-14(19(30)31)9-10-15(26)27/h5-8,14H,1-4,9-10H2,(H,23,28)(H,26,27)(H,30,31)(H5,21,22,24,25,29)/t14-/m0/s1
InChIKeyLNUHUIPUTGDPDG-AWEZNQCLSA-N
XLogP0.55
TPSA201.49 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 50.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid (CID 135884475) is (2S)-2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid is Nc1nc(N)c(CCCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid?
The InChIKey is LNUHUIPUTGDPDG-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25N5O6/c21-16-13(18(29)25-20(22)24-16)4-2-1-3-11-5-7-12(8-6-11)17(28)23-14(19(30)31)9-10-15(26)27/h5-8,14H,1-4,9-10H2,(H,23,28)(H,26,27)(H,30,31)(H5,21,22,24,25,29)/t14-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid has a molecular weight of 431.45 g/mol, XLogP of 0.55, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135884475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).