N-[1-[(8-amino-2,2-dimethyl-3-oxooctan-4-yl)amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C23H38N4O5 — CID 155014287

IUPACN-[1-[(8-amino-2,2-dimethyl-3-oxooctan-4-yl)amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESCC(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC(CCCCN)C(=O)C(C)(C)C
InChIInChI=1S/C23H38N4O5/c1-16(22(32)26-17(10-7-8-14-24)21(31)23(2,3)4)25-18(28)11-6-5-9-15-27-19(29)12-13-20(27)30/h12-13,16-17H,5-11,14-15,24H2,1-4H3,(H,25,28)(H,26,32)
InChIKeyFQIOJTDLHUTWRZ-UHFFFAOYSA-N
MW450.58 g/mol
LogP1.21
Rot. Bonds14

About N-[1-[(8-amino-2,2-dimethyl-3-oxooctan-4-yl)amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

N-[1-[(8-amino-2,2-dimethyl-3-oxooctan-4-yl)amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 155014287) has the molecular formula C23H38N4O5 and a molecular weight of 450.58 g/mol. Its IUPAC name is N-[1-[(8-amino-2,2-dimethyl-3-oxooctan-4-yl)amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

Compound NameN-[1-[(8-amino-2,2-dimethyl-3-oxooctan-4-yl)amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
PubChem CID155014287
Molecular FormulaC23H38N4O5
Molecular Weight450.58 g/mol
Exact Mass450.28
IUPAC NameN-[1-[(8-amino-2,2-dimethyl-3-oxooctan-4-yl)amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESCC(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC(CCCCN)C(=O)C(C)(C)C
InChIInChI=1S/C23H38N4O5/c1-16(22(32)26-17(10-7-8-14-24)21(31)23(2,3)4)25-18(28)11-6-5-9-15-27-19(29)12-13-20(27)30/h12-13,16-17H,5-11,14-15,24H2,1-4H3,(H,25,28)(H,26,32)
InChIKeyFQIOJTDLHUTWRZ-UHFFFAOYSA-N
XLogP1.21
TPSA138.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[[(4S)-1,1-dihydroxy-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 138576889
N-[(2S)-1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 155302718
(2R)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoic acid
CID 169179364
acetylene;N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 167499696
N-(4,4-dimethyl-3-oxopentan-2-yl)-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide
CID 158525900
N-(6-amino-1-oxohexan-2-yl)-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 146428245
[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]methyl acetate
CID 170745460
(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 69465675
N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]hexadecanamide
CID 46865228
N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 166794332
(2S)-2-[[(2S)-2-[[(2S,3S)-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid
CID 162720753
(2R,5S,6R)-2-(4-aminobutyl)-N-[(2S)-1-deuterio-1-oxopropan-2-yl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-hydroxy-4-oxoheptanamide
CID 158270971

Frequently Asked Questions

What is the IUPAC name of N-[1-[(8-amino-2,2-dimethyl-3-oxooctan-4-yl)amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The IUPAC name of N-[1-[(8-amino-2,2-dimethyl-3-oxooctan-4-yl)amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 155014287) is N-[1-[(8-amino-2,2-dimethyl-3-oxooctan-4-yl)amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.
What is the SMILES notation for N-[1-[(8-amino-2,2-dimethyl-3-oxooctan-4-yl)amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The canonical SMILES for N-[1-[(8-amino-2,2-dimethyl-3-oxooctan-4-yl)amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is CC(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC(CCCCN)C(=O)C(C)(C)C.
What is the InChIKey of N-[1-[(8-amino-2,2-dimethyl-3-oxooctan-4-yl)amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The InChIKey is FQIOJTDLHUTWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O5/c1-16(22(32)26-17(10-7-8-14-24)21(31)23(2,3)4)25-18(28)11-6-5-9-15-27-19(29)12-13-20(27)30/h12-13,16-17H,5-11,14-15,24H2,1-4H3,(H,25,28)(H,26,32).
What are the key properties of N-[1-[(8-amino-2,2-dimethyl-3-oxooctan-4-yl)amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
N-[1-[(8-amino-2,2-dimethyl-3-oxooctan-4-yl)amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 450.58 g/mol, XLogP of 1.21, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(8-amino-2,2-dimethyl-3-oxooctan-4-yl)amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 155014287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).