2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-methylpentanoyl]amino]butanedioic acid

C19H35N5O7 — CID 18302508

IUPAC2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-methylpentanoyl]amino]butanedioic acid
SMILESCCC(C)C(NC(=O)C(C)NC(=O)C(N)CCCCN)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C19H35N5O7/c1-4-10(2)15(18(29)23-13(19(30)31)9-14(25)26)24-16(27)11(3)22-17(28)12(21)7-5-6-8-20/h10-13,15H,4-9,20-21H2,1-3H3,(H,22,28)(H,23,29)(H,24,27)(H,25,26)(H,30,31)
InChIKeyYPSXYXBFGADNLU-UHFFFAOYSA-N
MW445.52 g/mol
LogP-1.48
Rot. Bonds15

About 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-methylpentanoyl]amino]butanedioic acid

2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-methylpentanoyl]amino]butanedioic acid (PubChem CID 18302508) has the molecular formula C19H35N5O7 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-methylpentanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-methylpentanoyl]amino]butanedioic acid
PubChem CID18302508
Molecular FormulaC19H35N5O7
Molecular Weight445.52 g/mol
Exact Mass445.25
IUPAC Name2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-methylpentanoyl]amino]butanedioic acid
SMILESCCC(C)C(NC(=O)C(C)NC(=O)C(N)CCCCN)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C19H35N5O7/c1-4-10(2)15(18(29)23-13(19(30)31)9-14(25)26)24-16(27)11(3)22-17(28)12(21)7-5-6-8-20/h10-13,15H,4-9,20-21H2,1-3H3,(H,22,28)(H,23,29)(H,24,27)(H,25,26)(H,30,31)
InChIKeyYPSXYXBFGADNLU-UHFFFAOYSA-N
XLogP-1.48
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 5-1.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 18306052
2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoic acid
CID 18305886
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid
CID 175780247
2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 18306836
(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 25217292
(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 51002408
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 18304078
2-[[4-carboxy-2-[2-(2,6-diaminohexanoylamino)propanoylamino]butanoyl]amino]-3-methylpentanoic acid
CID 18302434
6-amino-2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]hexanoic acid
CID 18240711
4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18305943
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18304082
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18305955

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-methylpentanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-methylpentanoyl]amino]butanedioic acid (CID 18302508) is 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-methylpentanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-methylpentanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-methylpentanoyl]amino]butanedioic acid is CCC(C)C(NC(=O)C(C)NC(=O)C(N)CCCCN)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-methylpentanoyl]amino]butanedioic acid?
The InChIKey is YPSXYXBFGADNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O7/c1-4-10(2)15(18(29)23-13(19(30)31)9-14(25)26)24-16(27)11(3)22-17(28)12(21)7-5-6-8-20/h10-13,15H,4-9,20-21H2,1-3H3,(H,22,28)(H,23,29)(H,24,27)(H,25,26)(H,30,31).
What are the key properties of 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-methylpentanoyl]amino]butanedioic acid?
2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-methylpentanoyl]amino]butanedioic acid has a molecular weight of 445.52 g/mol, XLogP of -1.48, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-methylpentanoyl]amino]butanedioic acid is sourced from PubChem (CID 18302508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).