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

C16H29N7O7 — CID 18240665

IUPAC2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]acetyl]amino]pentanedioic acid
SMILESCC(NC(=O)C(N)CCCN=C(N)N)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C16H29N7O7/c1-8(22-14(28)9(17)3-2-6-20-16(18)19)13(27)21-7-11(24)23-10(15(29)30)4-5-12(25)26/h8-10H,2-7,17H2,1H3,(H,21,27)(H,22,28)(H,23,24)(H,25,26)(H,29,30)(H4,18,19,20)
InChIKeyQTNDJDZUZCVGBF-UHFFFAOYSA-N
MW431.45 g/mol
LogP-3.58
Rot. Bonds14

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

2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]acetyl]amino]pentanedioic acid (PubChem CID 18240665) has the molecular formula C16H29N7O7 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]acetyl]amino]pentanedioic acid
PubChem CID18240665
Molecular FormulaC16H29N7O7
Molecular Weight431.45 g/mol
Exact Mass431.21
IUPAC Name2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]acetyl]amino]pentanedioic acid
SMILESCC(NC(=O)C(N)CCCN=C(N)N)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C16H29N7O7/c1-8(22-14(28)9(17)3-2-6-20-16(18)19)13(27)21-7-11(24)23-10(15(29)30)4-5-12(25)26/h8-10H,2-7,17H2,1H3,(H,21,27)(H,22,28)(H,23,24)(H,25,26)(H,29,30)(H4,18,19,20)
InChIKeyQTNDJDZUZCVGBF-UHFFFAOYSA-N
XLogP-3.58
TPSA252.32 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 5-3.58
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

(4S)-4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 25207004
2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid
CID 18241454
(4S)-4-amino-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 175711221
2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid
CID 18241714
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
CID 18243679
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18243599
5-[[2-[(3-amino-1-carboxy-3-oxopropyl)amino]-2-oxoethyl]amino]-4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 18242649
2-[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]pentanedioic acid
CID 18241314
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]butanedioic acid
CID 175757732
5-(1-carboxyethylamino)-4-[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]-5-oxopentanoic acid
CID 88682933
(4S)-4-amino-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 10123089
4-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 22705326

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]acetyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]acetyl]amino]pentanedioic acid (CID 18240665) is 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]acetyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]acetyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]acetyl]amino]pentanedioic acid is CC(NC(=O)C(N)CCCN=C(N)N)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]acetyl]amino]pentanedioic acid?
The InChIKey is QTNDJDZUZCVGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N7O7/c1-8(22-14(28)9(17)3-2-6-20-16(18)19)13(27)21-7-11(24)23-10(15(29)30)4-5-12(25)26/h8-10H,2-7,17H2,1H3,(H,21,27)(H,22,28)(H,23,24)(H,25,26)(H,29,30)(H4,18,19,20).
What are the key properties of 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]acetyl]amino]pentanedioic acid?
2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]acetyl]amino]pentanedioic acid has a molecular weight of 431.45 g/mol, XLogP of -3.58, 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-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 18240665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).