4-amino-2-[[5-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid

C20H35N9O7 — CID 18246195

IUPAC4-amino-2-[[5-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CCC(NC(=O)C1CCCN1C(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C20H35N9O7/c21-10(3-1-7-26-20(24)25)18(34)29-8-2-4-13(29)17(33)27-11(5-6-14(22)30)16(32)28-12(19(35)36)9-15(23)31/h10-13H,1-9,21H2,(H2,22,30)(H2,23,31)(H,27,33)(H,28,32)(H,35,36)(H4,24,25,26)
InChIKeyGDKPSDWAWJJELW-UHFFFAOYSA-N
MW513.56 g/mol
LogP-4.45
Rot. Bonds15

About 4-amino-2-[[5-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[5-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid (PubChem CID 18246195) has the molecular formula C20H35N9O7 and a molecular weight of 513.56 g/mol. Its IUPAC name is 4-amino-2-[[5-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[5-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
PubChem CID18246195
Molecular FormulaC20H35N9O7
Molecular Weight513.56 g/mol
Exact Mass513.27
IUPAC Name4-amino-2-[[5-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CCC(NC(=O)C1CCCN1C(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C20H35N9O7/c21-10(3-1-7-26-20(24)25)18(34)29-8-2-4-13(29)17(33)27-11(5-6-14(22)30)16(32)28-12(19(35)36)9-15(23)31/h10-13H,1-9,21H2,(H2,22,30)(H2,23,31)(H,27,33)(H,28,32)(H,35,36)(H4,24,25,26)
InChIKeyGDKPSDWAWJJELW-UHFFFAOYSA-N
XLogP-4.45
TPSA292.41 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 5-4.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-amino-2-[[5-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

5-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 18246100
4-amino-2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid
CID 18260094
4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid
CID 18742723
6-amino-2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid
CID 18482385
5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoic acid
CID 22657683
5-amino-2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 18260098
4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18246188
4-amino-2-[[6-amino-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoic acid
CID 18482576
2-[[3-carboxy-2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18307910
2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
CID 18246158
2-[[6-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18246295
6-amino-2-[[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
CID 22698209

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[5-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[5-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid (CID 18246195) is 4-amino-2-[[5-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[5-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[5-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid is NC(=O)CCC(NC(=O)C1CCCN1C(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[5-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid?
The InChIKey is GDKPSDWAWJJELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N9O7/c21-10(3-1-7-26-20(24)25)18(34)29-8-2-4-13(29)17(33)27-11(5-6-14(22)30)16(32)28-12(19(35)36)9-15(23)31/h10-13H,1-9,21H2,(H2,22,30)(H2,23,31)(H,27,33)(H,28,32)(H,35,36)(H4,24,25,26).
What are the key properties of 4-amino-2-[[5-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[5-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 513.56 g/mol, XLogP of -4.45, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[5-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18246195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).