(4S)-4-[[4-[4-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]benzoyl]amino]-5,5-dihydroxypentanoic acid

C22H27N5O6 — CID 137159562

IUPAC(4S)-4-[[4-[4-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]benzoyl]amino]-5,5-dihydroxypentanoic acid
SMILESNC1=NC2=NC(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(O)O)cc3)=CC2C(=O)N1
InChIInChI=1S/C22H27N5O6/c23-22-26-18-15(20(31)27-22)11-14(24-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-16(21(32)33)9-10-17(28)29/h5-8,11,15-16,21,32-33H,1-4,9-10H2,(H,25,30)(H,28,29)(H3,23,24,26,27,31)/t15?,16-/m0/s1
InChIKeyXNJNVVOKSREQBX-LYKKTTPLSA-N
MW457.49 g/mol
LogP0.03
Rot. Bonds11

About (4S)-4-[[4-[4-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]benzoyl]amino]-5,5-dihydroxypentanoic acid

(4S)-4-[[4-[4-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]benzoyl]amino]-5,5-dihydroxypentanoic acid (PubChem CID 137159562) has the molecular formula C22H27N5O6 and a molecular weight of 457.49 g/mol. Its IUPAC name is (4S)-4-[[4-[4-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]benzoyl]amino]-5,5-dihydroxypentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[4-[4-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]benzoyl]amino]-5,5-dihydroxypentanoic acid
PubChem CID137159562
Molecular FormulaC22H27N5O6
Molecular Weight457.49 g/mol
Exact Mass457.20
IUPAC Name(4S)-4-[[4-[4-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]benzoyl]amino]-5,5-dihydroxypentanoic acid
SMILESNC1=NC2=NC(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(O)O)cc3)=CC2C(=O)N1
InChIInChI=1S/C22H27N5O6/c23-22-26-18-15(20(31)27-22)11-14(24-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-16(21(32)33)9-10-17(28)29/h5-8,11,15-16,21,32-33H,1-4,9-10H2,(H,25,30)(H,28,29)(H3,23,24,26,27,31)/t15?,16-/m0/s1
InChIKeyXNJNVVOKSREQBX-LYKKTTPLSA-N
XLogP0.03
TPSA186.70 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 50.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4S)-4-[[4-[4-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]benzoyl]amino]-5,5-dihydroxypentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[4-[4-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]benzoyl]amino]-5,5-dihydroxypentanoic acid?
The IUPAC name of (4S)-4-[[4-[4-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]benzoyl]amino]-5,5-dihydroxypentanoic acid (CID 137159562) is (4S)-4-[[4-[4-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]benzoyl]amino]-5,5-dihydroxypentanoic acid.
What is the SMILES notation for (4S)-4-[[4-[4-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]benzoyl]amino]-5,5-dihydroxypentanoic acid?
The canonical SMILES for (4S)-4-[[4-[4-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]benzoyl]amino]-5,5-dihydroxypentanoic acid is NC1=NC2=NC(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(O)O)cc3)=CC2C(=O)N1.
What is the InChIKey of (4S)-4-[[4-[4-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]benzoyl]amino]-5,5-dihydroxypentanoic acid?
The InChIKey is XNJNVVOKSREQBX-LYKKTTPLSA-N. The full InChI is InChI=1S/C22H27N5O6/c23-22-26-18-15(20(31)27-22)11-14(24-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-16(21(32)33)9-10-17(28)29/h5-8,11,15-16,21,32-33H,1-4,9-10H2,(H,25,30)(H,28,29)(H3,23,24,26,27,31)/t15?,16-/m0/s1.
What are the key properties of (4S)-4-[[4-[4-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]benzoyl]amino]-5,5-dihydroxypentanoic acid?
(4S)-4-[[4-[4-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]benzoyl]amino]-5,5-dihydroxypentanoic acid has a molecular weight of 457.49 g/mol, XLogP of 0.03, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[4-[4-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]benzoyl]amino]-5,5-dihydroxypentanoic acid is sourced from PubChem (CID 137159562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).