N-[7-[(1-acetylcyclopropyl)amino]-5,7-dioxoheptan-2-yl]-2-(tetradecanoylamino)butanediamide

C30H52N4O6 — CID 163062631

IUPACN-[7-[(1-acetylcyclopropyl)amino]-5,7-dioxoheptan-2-yl]-2-(tetradecanoylamino)butanediamide
SMILESCCCCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)NC(C)CCC(=O)CC(=O)NC1(C(C)=O)CC1
InChIInChI=1S/C30H52N4O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-27(38)33-25(21-26(31)37)29(40)32-22(2)16-17-24(36)20-28(39)34-30(18-19-30)23(3)35/h22,25H,4-21H2,1-3H3,(H2,31,37)(H,32,40)(H,33,38)(H,34,39)
InChIKeyQMWRTLNJIANVKP-UHFFFAOYSA-N
MW564.77 g/mol
LogP3.53
Rot. Bonds24

About N-[7-[(1-acetylcyclopropyl)amino]-5,7-dioxoheptan-2-yl]-2-(tetradecanoylamino)butanediamide

N-[7-[(1-acetylcyclopropyl)amino]-5,7-dioxoheptan-2-yl]-2-(tetradecanoylamino)butanediamide (PubChem CID 163062631) has the molecular formula C30H52N4O6 and a molecular weight of 564.77 g/mol. Its IUPAC name is N-[7-[(1-acetylcyclopropyl)amino]-5,7-dioxoheptan-2-yl]-2-(tetradecanoylamino)butanediamide.

Molecular Properties

Compound NameN-[7-[(1-acetylcyclopropyl)amino]-5,7-dioxoheptan-2-yl]-2-(tetradecanoylamino)butanediamide
PubChem CID163062631
Molecular FormulaC30H52N4O6
Molecular Weight564.77 g/mol
Exact Mass564.39
IUPAC NameN-[7-[(1-acetylcyclopropyl)amino]-5,7-dioxoheptan-2-yl]-2-(tetradecanoylamino)butanediamide
SMILESCCCCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)NC(C)CCC(=O)CC(=O)NC1(C(C)=O)CC1
InChIInChI=1S/C30H52N4O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-27(38)33-25(21-26(31)37)29(40)32-22(2)16-17-24(36)20-28(39)34-30(18-19-30)23(3)35/h22,25H,4-21H2,1-3H3,(H2,31,37)(H,32,40)(H,33,38)(H,34,39)
InChIKeyQMWRTLNJIANVKP-UHFFFAOYSA-N
XLogP3.53
TPSA164.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.77
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[7-[(1-acetylcyclopropyl)amino]-5,7-dioxoheptan-2-yl]-2-(tetradecanoylamino)butanediamide with MolForge

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Related Compounds

4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid
CID 174194142
(2S)-2-(decanoylamino)butanediamide
CID 54547398
(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoic acid
CID 102500690
(2R)-4-amino-2-(decanoylamino)-4-oxobutanoic acid
CID 107821192
methyl (2S)-2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]-methylamino]propanoate
CID 162387318
2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 137452584
(3R)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-(octanoylamino)-4-oxobutanoic acid
CID 146381737
(2R)-N-[(2S)-5-(7-methyl-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl)-5-oxopentan-2-yl]-2-(2-tetradecanoylhydrazinyl)butanediamide
CID 122219551
(2R)-N-methoxy-N-methyl-2-(octanoylamino)butanediamide
CID 162387523
S-tert-butyl (6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]-3-oxoheptanethioate
CID 137452561
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 163366810
(2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid
CID 171116631

Frequently Asked Questions

What is the IUPAC name of N-[7-[(1-acetylcyclopropyl)amino]-5,7-dioxoheptan-2-yl]-2-(tetradecanoylamino)butanediamide?
The IUPAC name of N-[7-[(1-acetylcyclopropyl)amino]-5,7-dioxoheptan-2-yl]-2-(tetradecanoylamino)butanediamide (CID 163062631) is N-[7-[(1-acetylcyclopropyl)amino]-5,7-dioxoheptan-2-yl]-2-(tetradecanoylamino)butanediamide.
What is the SMILES notation for N-[7-[(1-acetylcyclopropyl)amino]-5,7-dioxoheptan-2-yl]-2-(tetradecanoylamino)butanediamide?
The canonical SMILES for N-[7-[(1-acetylcyclopropyl)amino]-5,7-dioxoheptan-2-yl]-2-(tetradecanoylamino)butanediamide is CCCCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)NC(C)CCC(=O)CC(=O)NC1(C(C)=O)CC1.
What is the InChIKey of N-[7-[(1-acetylcyclopropyl)amino]-5,7-dioxoheptan-2-yl]-2-(tetradecanoylamino)butanediamide?
The InChIKey is QMWRTLNJIANVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N4O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-27(38)33-25(21-26(31)37)29(40)32-22(2)16-17-24(36)20-28(39)34-30(18-19-30)23(3)35/h22,25H,4-21H2,1-3H3,(H2,31,37)(H,32,40)(H,33,38)(H,34,39).
What are the key properties of N-[7-[(1-acetylcyclopropyl)amino]-5,7-dioxoheptan-2-yl]-2-(tetradecanoylamino)butanediamide?
N-[7-[(1-acetylcyclopropyl)amino]-5,7-dioxoheptan-2-yl]-2-(tetradecanoylamino)butanediamide has a molecular weight of 564.77 g/mol, XLogP of 3.53, 24 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(1-acetylcyclopropyl)amino]-5,7-dioxoheptan-2-yl]-2-(tetradecanoylamino)butanediamide is sourced from PubChem (CID 163062631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).