2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]pentanedioic acid

C15H27N7O7 — CID 18218992

IUPAC2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]pentanedioic acid
SMILESNC(=O)CC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C15H27N7O7/c16-7(6-10(17)23)12(26)21-8(2-1-5-20-15(18)19)13(27)22-9(14(28)29)3-4-11(24)25/h7-9H,1-6,16H2,(H2,17,23)(H,21,26)(H,22,27)(H,24,25)(H,28,29)(H4,18,19,20)
InChIKeyBDMIFVIWCNLDCT-UHFFFAOYSA-N
MW417.42 g/mol
LogP-3.84
Rot. Bonds14

About 2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]pentanedioic acid

2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]pentanedioic acid (PubChem CID 18218992) has the molecular formula C15H27N7O7 and a molecular weight of 417.42 g/mol. Its IUPAC name is 2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]pentanedioic acid
PubChem CID18218992
Molecular FormulaC15H27N7O7
Molecular Weight417.42 g/mol
Exact Mass417.20
IUPAC Name2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]pentanedioic acid
SMILESNC(=O)CC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C15H27N7O7/c16-7(6-10(17)23)12(26)21-8(2-1-5-20-15(18)19)13(27)22-9(14(28)29)3-4-11(24)25/h7-9H,1-6,16H2,(H2,17,23)(H,21,26)(H,22,27)(H,24,25)(H,28,29)(H4,18,19,20)
InChIKeyBDMIFVIWCNLDCT-UHFFFAOYSA-N
XLogP-3.84
TPSA266.31 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.42
LogP ≤ 5-3.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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 2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(4S)-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 25099672
5-[[4-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1,4-dioxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid
CID 22654115
4-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 18241410
4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 18247803
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18247728
4-amino-5-[[4-amino-1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18263278
5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid
CID 22654314
2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 22659682
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 145454350
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18263676
4-amino-2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid
CID 22652897
4-amino-2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 22652518

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]pentanedioic acid (CID 18218992) is 2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]pentanedioic acid is NC(=O)CC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]pentanedioic acid?
The InChIKey is BDMIFVIWCNLDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N7O7/c16-7(6-10(17)23)12(26)21-8(2-1-5-20-15(18)19)13(27)22-9(14(28)29)3-4-11(24)25/h7-9H,1-6,16H2,(H2,17,23)(H,21,26)(H,22,27)(H,24,25)(H,28,29)(H4,18,19,20).
What are the key properties of 2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]pentanedioic acid?
2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]pentanedioic acid has a molecular weight of 417.42 g/mol, XLogP of -3.84, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18218992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).