3-[acetyl-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]amino]-4-amino-4-oxobutanoic acid

C13H21N7O6 — CID 67719158

IUPAC3-[acetyl-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]amino]-4-amino-4-oxobutanoic acid
SMILESCC(=O)N(C(CC(=O)O)C(N)=O)N1C(=O)N[C@@H](CCCN=C(N)N)C1=O
InChIInChI=1S/C13H21N7O6/c1-6(21)19(8(10(14)24)5-9(22)23)20-11(25)7(18-13(20)26)3-2-4-17-12(15)16/h7-8H,2-5H2,1H3,(H2,14,24)(H,18,26)(H,22,23)(H4,15,16,17)/t7-,8?/m0/s1
InChIKeyIZWYLKMFZAYQLA-JAMMHHFISA-N
MW371.35 g/mol
LogP-2.95
Rot. Bonds9

About 3-[acetyl-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]amino]-4-amino-4-oxobutanoic acid

3-[acetyl-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]amino]-4-amino-4-oxobutanoic acid (PubChem CID 67719158) has the molecular formula C13H21N7O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is 3-[acetyl-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]amino]-4-amino-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[acetyl-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]amino]-4-amino-4-oxobutanoic acid
PubChem CID67719158
Molecular FormulaC13H21N7O6
Molecular Weight371.35 g/mol
Exact Mass371.16
IUPAC Name3-[acetyl-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]amino]-4-amino-4-oxobutanoic acid
SMILESCC(=O)N(C(CC(=O)O)C(N)=O)N1C(=O)N[C@@H](CCCN=C(N)N)C1=O
InChIInChI=1S/C13H21N7O6/c1-6(21)19(8(10(14)24)5-9(22)23)20-11(25)7(18-13(20)26)3-2-4-17-12(15)16/h7-8H,2-5H2,1H3,(H2,14,24)(H,18,26)(H,22,23)(H4,15,16,17)/t7-,8?/m0/s1
InChIKeyIZWYLKMFZAYQLA-JAMMHHFISA-N
XLogP-2.95
TPSA214.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 5-2.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-(4-methylpentan-2-ylamino)-4-oxobutanoic acid
CID 59873395
(3S)-3-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-6-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]-5-oxohexanoic acid
CID 59941998
2-[3-[3,6-dioxo-5-(2-oxopropyl)piperazin-2-yl]propyl]guanidine
CID 10038719
2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-1,3,6,9-tetrazacycloundec-5-yl]acetic acid;ethane
CID 144515278
(2S,5S)-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazine-2-carboxylic acid
CID 24897325
N'-[3-[3-oxo-4-(2-oxopropyl)piperazin-2-yl]propyl]ethanimidamide
CID 18717755
2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride
CID 67797400
(2S)-2-(benzylcarbamoylamino)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid
CID 59873383
2-[(2S,9R)-9-[3-(diaminomethylideneamino)propyl]-3,8,11,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]acetic acid
CID 24786639
(3S)-4-benzamido-3-[[2-[(3S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazocan-1-yl]acetyl]amino]-4-oxobutanoic acid
CID 22862781
2-[(2S,5S,8S,11S)-5-benzyl-1-deuterio-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 141475491
ethane;formic acid;2-[3-(3-oxopiperazin-2-yl)propyl]guanidine
CID 143552690

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]amino]-4-amino-4-oxobutanoic acid?
The IUPAC name of 3-[acetyl-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]amino]-4-amino-4-oxobutanoic acid (CID 67719158) is 3-[acetyl-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]amino]-4-amino-4-oxobutanoic acid.
What is the SMILES notation for 3-[acetyl-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]amino]-4-amino-4-oxobutanoic acid?
The canonical SMILES for 3-[acetyl-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]amino]-4-amino-4-oxobutanoic acid is CC(=O)N(C(CC(=O)O)C(N)=O)N1C(=O)N[C@@H](CCCN=C(N)N)C1=O.
What is the InChIKey of 3-[acetyl-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]amino]-4-amino-4-oxobutanoic acid?
The InChIKey is IZWYLKMFZAYQLA-JAMMHHFISA-N. The full InChI is InChI=1S/C13H21N7O6/c1-6(21)19(8(10(14)24)5-9(22)23)20-11(25)7(18-13(20)26)3-2-4-17-12(15)16/h7-8H,2-5H2,1H3,(H2,14,24)(H,18,26)(H,22,23)(H4,15,16,17)/t7-,8?/m0/s1.
What are the key properties of 3-[acetyl-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]amino]-4-amino-4-oxobutanoic acid?
3-[acetyl-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]amino]-4-amino-4-oxobutanoic acid has a molecular weight of 371.35 g/mol, XLogP of -2.95, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]amino]-4-amino-4-oxobutanoic acid is sourced from PubChem (CID 67719158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).