N-[(2S)-6-amino-1-oxohexan-2-yl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide

C20H24N8O3 — CID 136598445

IUPACN-[(2S)-6-amino-1-oxohexan-2-yl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide
SMILESNCCCC[C@@H](C=O)NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1
InChIInChI=1S/C20H24N8O3/c21-8-2-1-3-14(11-29)26-18(30)12-4-6-13(7-5-12)23-9-15-10-24-17-16(25-15)19(31)28-20(22)27-17/h4-7,10-11,14,23H,1-3,8-9,21H2,(H,26,30)(H3,22,24,27,28,31)/t14-/m0/s1
InChIKeyXNESGOCJQQCVIJ-AWEZNQCLSA-N
MW424.47 g/mol
LogP0.33
Rot. Bonds10

About N-[(2S)-6-amino-1-oxohexan-2-yl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide

N-[(2S)-6-amino-1-oxohexan-2-yl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide (PubChem CID 136598445) has the molecular formula C20H24N8O3 and a molecular weight of 424.47 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-oxohexan-2-yl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide.

Molecular Properties

Compound NameN-[(2S)-6-amino-1-oxohexan-2-yl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide
PubChem CID136598445
Molecular FormulaC20H24N8O3
Molecular Weight424.47 g/mol
Exact Mass424.20
IUPAC NameN-[(2S)-6-amino-1-oxohexan-2-yl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide
SMILESNCCCC[C@@H](C=O)NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1
InChIInChI=1S/C20H24N8O3/c21-8-2-1-3-14(11-29)26-18(30)12-4-6-13(7-5-12)23-9-15-10-24-17-16(25-15)19(31)28-20(22)27-17/h4-7,10-11,14,23H,1-3,8-9,21H2,(H,26,30)(H3,22,24,27,28,31)/t14-/m0/s1
InChIKeyXNESGOCJQQCVIJ-AWEZNQCLSA-N
XLogP0.33
TPSA181.77 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 50.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(2S)-6-amino-1-oxohexan-2-yl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide with MolForge

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Launch Full Analysis

Related Compounds

4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 135723200
6-amino-2-[[4-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 137150622
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2S)-2,6-diaminohexanoic acid
CID 175025086
(2S)-5-(6-aminohexoxy)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 139935712
N-(2-aminoethyl)-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide
CID 166074874
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;formic acid
CID 158661370
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 137444670
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)(113C)methylamino]benzoyl]amino]pentanedioic acid
CID 135525391
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 135932484
methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]propanoate
CID 140645294
sodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;formate
CID 175734277
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;molybdenum
CID 174873734

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-amino-1-oxohexan-2-yl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide?
The IUPAC name of N-[(2S)-6-amino-1-oxohexan-2-yl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide (CID 136598445) is N-[(2S)-6-amino-1-oxohexan-2-yl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide.
What is the SMILES notation for N-[(2S)-6-amino-1-oxohexan-2-yl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide?
The canonical SMILES for N-[(2S)-6-amino-1-oxohexan-2-yl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide is NCCCC[C@@H](C=O)NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1.
What is the InChIKey of N-[(2S)-6-amino-1-oxohexan-2-yl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide?
The InChIKey is XNESGOCJQQCVIJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N8O3/c21-8-2-1-3-14(11-29)26-18(30)12-4-6-13(7-5-12)23-9-15-10-24-17-16(25-15)19(31)28-20(22)27-17/h4-7,10-11,14,23H,1-3,8-9,21H2,(H,26,30)(H3,22,24,27,28,31)/t14-/m0/s1.
What are the key properties of N-[(2S)-6-amino-1-oxohexan-2-yl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide?
N-[(2S)-6-amino-1-oxohexan-2-yl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide has a molecular weight of 424.47 g/mol, XLogP of 0.33, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-amino-1-oxohexan-2-yl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide is sourced from PubChem (CID 136598445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).