2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid

C15H27N7O7 — CID 18487544

IUPAC2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
SMILESNCC(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C15H27N7O7/c16-6-10(23)20-7-11(24)21-8(2-1-5-19-15(17)18)13(27)22-9(14(28)29)3-4-12(25)26/h8-9H,1-7,16H2,(H,20,23)(H,21,24)(H,22,27)(H,25,26)(H,28,29)(H4,17,18,19)
InChIKeyPFUJQBBWNOQDDD-UHFFFAOYSA-N
MW417.42 g/mol
LogP-3.97
Rot. Bonds14

About 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid

2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid (PubChem CID 18487544) has the molecular formula C15H27N7O7 and a molecular weight of 417.42 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
PubChem CID18487544
Molecular FormulaC15H27N7O7
Molecular Weight417.42 g/mol
Exact Mass417.20
IUPAC Name2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
SMILESNCC(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C15H27N7O7/c16-6-10(23)20-7-11(24)21-8(2-1-5-19-15(17)18)13(27)22-9(14(28)29)3-4-12(25)26/h8-9H,1-7,16H2,(H,20,23)(H,21,24)(H,22,27)(H,25,26)(H,28,29)(H4,17,18,19)
InChIKeyPFUJQBBWNOQDDD-UHFFFAOYSA-N
XLogP-3.97
TPSA252.32 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.42
LogP ≤ 5-3.97
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'}

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Related Compounds

(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175724367
2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18485166
2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18485264
(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175721919
4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 18490738
2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
CID 18486757
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18487621
(3S)-3-[[2-[[(2S)-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
CID 15951739
4-[(2-aminoacetyl)amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18486769
4-[(2-aminoacetyl)amino]-5-[[1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18486761
2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18220907
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 87601038

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid (CID 18487544) is 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid is NCC(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid?
The InChIKey is PFUJQBBWNOQDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N7O7/c16-6-10(23)20-7-11(24)21-8(2-1-5-19-15(17)18)13(27)22-9(14(28)29)3-4-12(25)26/h8-9H,1-7,16H2,(H,20,23)(H,21,24)(H,22,27)(H,25,26)(H,28,29)(H4,17,18,19).
What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid?
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid has a molecular weight of 417.42 g/mol, XLogP of -3.97, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18487544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).