N'-benzyl-2-[[2-(diaminomethylideneamino)acetyl]-hydroxyamino]-N-[[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide

C24H32N8O9 — CID 123385556

IUPACN'-benzyl-2-[[2-(diaminomethylideneamino)acetyl]-hydroxyamino]-N-[[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide
SMILESNC(N)=NCC(=O)N(O)C(CCC(=O)NCc1ccccc1)C(=O)NCC1OC(c2c[nH]c(=O)[nH]c2=O)C(O)C1O
InChIInChI=1S/C24H32N8O9/c25-23(26)29-11-17(34)32(40)14(6-7-16(33)27-8-12-4-2-1-3-5-12)22(38)28-10-15-18(35)19(36)20(41-15)13-9-30-24(39)31-21(13)37/h1-5,9,14-15,18-20,35-36,40H,6-8,10-11H2,(H,27,33)(H,28,38)(H4,25,26,29)(H2,30,31,37,39)
InChIKeyTZRMMHZFPFJWEK-UHFFFAOYSA-N
MW576.57 g/mol
LogP-3.70
Rot. Bonds12

About N'-benzyl-2-[[2-(diaminomethylideneamino)acetyl]-hydroxyamino]-N-[[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide

N'-benzyl-2-[[2-(diaminomethylideneamino)acetyl]-hydroxyamino]-N-[[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide (PubChem CID 123385556) has the molecular formula C24H32N8O9 and a molecular weight of 576.57 g/mol. Its IUPAC name is N'-benzyl-2-[[2-(diaminomethylideneamino)acetyl]-hydroxyamino]-N-[[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide.

Molecular Properties

Compound NameN'-benzyl-2-[[2-(diaminomethylideneamino)acetyl]-hydroxyamino]-N-[[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide
PubChem CID123385556
Molecular FormulaC24H32N8O9
Molecular Weight576.57 g/mol
Exact Mass576.23
IUPAC NameN'-benzyl-2-[[2-(diaminomethylideneamino)acetyl]-hydroxyamino]-N-[[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide
SMILESNC(N)=NCC(=O)N(O)C(CCC(=O)NCc1ccccc1)C(=O)NCC1OC(c2c[nH]c(=O)[nH]c2=O)C(O)C1O
InChIInChI=1S/C24H32N8O9/c25-23(26)29-11-17(34)32(40)14(6-7-16(33)27-8-12-4-2-1-3-5-12)22(38)28-10-15-18(35)19(36)20(41-15)13-9-30-24(39)31-21(13)37/h1-5,9,14-15,18-20,35-36,40H,6-8,10-11H2,(H,27,33)(H,28,38)(H4,25,26,29)(H2,30,31,37,39)
InChIKeyTZRMMHZFPFJWEK-UHFFFAOYSA-N
XLogP-3.70
TPSA278.55 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.57
LogP ≤ 5-3.70
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(benzylamino)-2-methyl-5-oxopentanoic acid
CID 112515547
N-benzyl-4,4-difluorobutanamide
CID 132965820
N-[(4-acetylphenyl)methyl]-2-[bis(2-phenylacetyl)amino]-5-(diaminomethylideneamino)pentanamide
CID 67015262
N'-[[3-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl]butanediamide
CID 54556398
N'-benzylbutanediamide
CID 4682951
4,4-diamino-N-benzylbutanamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid
CID 175113737
4-amino-N-[(3-fluorophenyl)methyl]-4-phenylbutanamide
CID 63324328
5-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-[hydroxy(2-methylpropyl)amino]oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 151462366
2-(benzylamino)-5-(diaminomethylideneamino)-N-naphthalen-1-ylpentanamide
CID 175342859
(4S,5R)-5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylmethoxyhexanamide
CID 135020165
(2S)-2-amino-4-[3-(benzylamino)-3-oxopropyl]selanylbutanoic acid;azane
CID 175752214
N-benzyl-3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111092317

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-2-[[2-(diaminomethylideneamino)acetyl]-hydroxyamino]-N-[[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide?
The IUPAC name of N'-benzyl-2-[[2-(diaminomethylideneamino)acetyl]-hydroxyamino]-N-[[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide (CID 123385556) is N'-benzyl-2-[[2-(diaminomethylideneamino)acetyl]-hydroxyamino]-N-[[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide.
What is the SMILES notation for N'-benzyl-2-[[2-(diaminomethylideneamino)acetyl]-hydroxyamino]-N-[[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide?
The canonical SMILES for N'-benzyl-2-[[2-(diaminomethylideneamino)acetyl]-hydroxyamino]-N-[[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide is NC(N)=NCC(=O)N(O)C(CCC(=O)NCc1ccccc1)C(=O)NCC1OC(c2c[nH]c(=O)[nH]c2=O)C(O)C1O.
What is the InChIKey of N'-benzyl-2-[[2-(diaminomethylideneamino)acetyl]-hydroxyamino]-N-[[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide?
The InChIKey is TZRMMHZFPFJWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O9/c25-23(26)29-11-17(34)32(40)14(6-7-16(33)27-8-12-4-2-1-3-5-12)22(38)28-10-15-18(35)19(36)20(41-15)13-9-30-24(39)31-21(13)37/h1-5,9,14-15,18-20,35-36,40H,6-8,10-11H2,(H,27,33)(H,28,38)(H4,25,26,29)(H2,30,31,37,39).
What are the key properties of N'-benzyl-2-[[2-(diaminomethylideneamino)acetyl]-hydroxyamino]-N-[[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide?
N'-benzyl-2-[[2-(diaminomethylideneamino)acetyl]-hydroxyamino]-N-[[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide has a molecular weight of 576.57 g/mol, XLogP of -3.70, 12 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-2-[[2-(diaminomethylideneamino)acetyl]-hydroxyamino]-N-[[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide is sourced from PubChem (CID 123385556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).