2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]acetic acid

C15H29N7O5 — CID 18485524

IUPAC2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]acetic acid
SMILESCC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)CN)C(=O)NCC(=O)O
InChIInChI=1S/C15H29N7O5/c1-8(2)12(14(27)20-7-11(24)25)22-13(26)9(21-10(23)6-16)4-3-5-19-15(17)18/h8-9,12H,3-7,16H2,1-2H3,(H,20,27)(H,21,23)(H,22,26)(H,24,25)(H4,17,18,19)
InChIKeyHOZFZXBYLZYRHC-UHFFFAOYSA-N
MW387.44 g/mol
LogP-3.17
Rot. Bonds12

About 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]acetic acid

2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]acetic acid (PubChem CID 18485524) has the molecular formula C15H29N7O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]acetic acid
PubChem CID18485524
Molecular FormulaC15H29N7O5
Molecular Weight387.44 g/mol
Exact Mass387.22
IUPAC Name2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]acetic acid
SMILESCC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)CN)C(=O)NCC(=O)O
InChIInChI=1S/C15H29N7O5/c1-8(2)12(14(27)20-7-11(24)25)22-13(26)9(21-10(23)6-16)4-3-5-19-15(17)18/h8-9,12H,3-7,16H2,1-2H3,(H,20,27)(H,21,23)(H,22,26)(H,24,25)(H4,17,18,19)
InChIKeyHOZFZXBYLZYRHC-UHFFFAOYSA-N
XLogP-3.17
TPSA215.02 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 5-3.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 25127917
4-[(2-aminoacetyl)amino]-5-[[1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18486761
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 22703230
4-[(2-aminoacetyl)amino]-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18487110
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18492254
2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid
CID 18489110
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 71491289
3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18242095
2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid
CID 18484791
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 71349137
4-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 18492334
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 18262094

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]acetic acid (CID 18485524) is 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]acetic acid is CC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)CN)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
The InChIKey is HOZFZXBYLZYRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N7O5/c1-8(2)12(14(27)20-7-11(24)25)22-13(26)9(21-10(23)6-16)4-3-5-19-15(17)18/h8-9,12H,3-7,16H2,1-2H3,(H,20,27)(H,21,23)(H,22,26)(H,24,25)(H4,17,18,19).
What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]acetic acid has a molecular weight of 387.44 g/mol, XLogP of -3.17, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]acetic acid is sourced from PubChem (CID 18485524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).