12-amino-2-[4-(3-carboxypropanoylamino)butyl]-8-methyl-5-[4-(nonanoylamino)butyl]-4,7-dioxododecanoic acid

C34H61N3O8 — CID 158040348

IUPAC12-amino-2-[4-(3-carboxypropanoylamino)butyl]-8-methyl-5-[4-(nonanoylamino)butyl]-4,7-dioxododecanoic acid
SMILESCCCCCCCCC(=O)NCCCCC(CC(=O)C(C)CCCCN)C(=O)CC(CCCCNC(=O)CCC(=O)O)C(=O)O
InChIInChI=1S/C34H61N3O8/c1-3-4-5-6-7-8-18-31(40)36-22-13-10-16-27(24-29(38)26(2)15-9-12-21-35)30(39)25-28(34(44)45)17-11-14-23-37-32(41)19-20-33(42)43/h26-28H,3-25,35H2,1-2H3,(H,36,40)(H,37,41)(H,42,43)(H,44,45)
InChIKeyPGWBETHYLWOKLS-UHFFFAOYSA-N
MW639.88 g/mol
LogP5.18
Rot. Bonds31

About 12-amino-2-[4-(3-carboxypropanoylamino)butyl]-8-methyl-5-[4-(nonanoylamino)butyl]-4,7-dioxododecanoic acid

12-amino-2-[4-(3-carboxypropanoylamino)butyl]-8-methyl-5-[4-(nonanoylamino)butyl]-4,7-dioxododecanoic acid (PubChem CID 158040348) has the molecular formula C34H61N3O8 and a molecular weight of 639.88 g/mol. Its IUPAC name is 12-amino-2-[4-(3-carboxypropanoylamino)butyl]-8-methyl-5-[4-(nonanoylamino)butyl]-4,7-dioxododecanoic acid.

Molecular Properties

Compound Name12-amino-2-[4-(3-carboxypropanoylamino)butyl]-8-methyl-5-[4-(nonanoylamino)butyl]-4,7-dioxododecanoic acid
PubChem CID158040348
Molecular FormulaC34H61N3O8
Molecular Weight639.88 g/mol
Exact Mass639.45
IUPAC Name12-amino-2-[4-(3-carboxypropanoylamino)butyl]-8-methyl-5-[4-(nonanoylamino)butyl]-4,7-dioxododecanoic acid
SMILESCCCCCCCCC(=O)NCCCCC(CC(=O)C(C)CCCCN)C(=O)CC(CCCCNC(=O)CCC(=O)O)C(=O)O
InChIInChI=1S/C34H61N3O8/c1-3-4-5-6-7-8-18-31(40)36-22-13-10-16-27(24-29(38)26(2)15-9-12-21-35)30(39)25-28(34(44)45)17-11-14-23-37-32(41)19-20-33(42)43/h26-28H,3-25,35H2,1-2H3,(H,36,40)(H,37,41)(H,42,43)(H,44,45)
InChIKeyPGWBETHYLWOKLS-UHFFFAOYSA-N
XLogP5.18
TPSA192.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.88
LogP ≤ 55.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 12-amino-2-[4-(3-carboxypropanoylamino)butyl]-8-methyl-5-[4-(nonanoylamino)butyl]-4,7-dioxododecanoic acid with MolForge

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Related Compounds

2-ethyl-18-(octadecanoylamino)octadecanoic acid
CID 87557567
N-(4-aminobutyl)tetracosanamide
CID 171117181
N-(6-aminohexyl)dodecanamide
CID 13030555
N-(9-aminononyl)nonanamide
CID 154091260
6-amino-N-pentylhexanamide;hydrochloride
CID 51041459
5-amino-N-dodecylpentanamide;hydrochloride
CID 135363918
6-amino-2-[5-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]pentanoylamino]hexanoic acid
CID 24967835
4-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid;ethane
CID 166081986
(2S)-2-[[(1S)-1-carboxy-5-[(10-carboxy-8-oxotetradecanoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 58038802
2-[2-(octadecanoylamino)ethyl]docosanoic acid
CID 23189077
4-(8-aminooctylamino)-4-oxobutanoic acid
CID 118437583
N'-heptyl-N-methylhexanediamide;hexane-1,6-diamine;hexanedioic acid;hydride
CID 161372302

Frequently Asked Questions

What is the IUPAC name of 12-amino-2-[4-(3-carboxypropanoylamino)butyl]-8-methyl-5-[4-(nonanoylamino)butyl]-4,7-dioxododecanoic acid?
The IUPAC name of 12-amino-2-[4-(3-carboxypropanoylamino)butyl]-8-methyl-5-[4-(nonanoylamino)butyl]-4,7-dioxododecanoic acid (CID 158040348) is 12-amino-2-[4-(3-carboxypropanoylamino)butyl]-8-methyl-5-[4-(nonanoylamino)butyl]-4,7-dioxododecanoic acid.
What is the SMILES notation for 12-amino-2-[4-(3-carboxypropanoylamino)butyl]-8-methyl-5-[4-(nonanoylamino)butyl]-4,7-dioxododecanoic acid?
The canonical SMILES for 12-amino-2-[4-(3-carboxypropanoylamino)butyl]-8-methyl-5-[4-(nonanoylamino)butyl]-4,7-dioxododecanoic acid is CCCCCCCCC(=O)NCCCCC(CC(=O)C(C)CCCCN)C(=O)CC(CCCCNC(=O)CCC(=O)O)C(=O)O.
What is the InChIKey of 12-amino-2-[4-(3-carboxypropanoylamino)butyl]-8-methyl-5-[4-(nonanoylamino)butyl]-4,7-dioxododecanoic acid?
The InChIKey is PGWBETHYLWOKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H61N3O8/c1-3-4-5-6-7-8-18-31(40)36-22-13-10-16-27(24-29(38)26(2)15-9-12-21-35)30(39)25-28(34(44)45)17-11-14-23-37-32(41)19-20-33(42)43/h26-28H,3-25,35H2,1-2H3,(H,36,40)(H,37,41)(H,42,43)(H,44,45).
What are the key properties of 12-amino-2-[4-(3-carboxypropanoylamino)butyl]-8-methyl-5-[4-(nonanoylamino)butyl]-4,7-dioxododecanoic acid?
12-amino-2-[4-(3-carboxypropanoylamino)butyl]-8-methyl-5-[4-(nonanoylamino)butyl]-4,7-dioxododecanoic acid has a molecular weight of 639.88 g/mol, XLogP of 5.18, 31 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-amino-2-[4-(3-carboxypropanoylamino)butyl]-8-methyl-5-[4-(nonanoylamino)butyl]-4,7-dioxododecanoic acid is sourced from PubChem (CID 158040348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).