[7-[[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate

C20H34Br2N4O6 — CID 130295738

IUPAC[7-[[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate
SMILESCC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)CCCCC(C)OC(=O)C(CBr)CBr
InChIInChI=1S/C20H34Br2N4O6/c1-13(32-19(30)15(10-21)11-22)6-3-4-8-17(28)25-12-18(29)26-16(14(2)27)7-5-9-24-20(23)31/h13,15-16H,3-12H2,1-2H3,(H,25,28)(H,26,29)(H3,23,24,31)
InChIKeyFDQIVOPSDGNKAR-UHFFFAOYSA-N
MW586.32 g/mol
LogP1.52
Rot. Bonds17

About [7-[[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate

[7-[[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate (PubChem CID 130295738) has the molecular formula C20H34Br2N4O6 and a molecular weight of 586.32 g/mol. Its IUPAC name is [7-[[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate.

Molecular Properties

Compound Name[7-[[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate
PubChem CID130295738
Molecular FormulaC20H34Br2N4O6
Molecular Weight586.32 g/mol
Exact Mass584.08
IUPAC Name[7-[[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate
SMILESCC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)CCCCC(C)OC(=O)C(CBr)CBr
InChIInChI=1S/C20H34Br2N4O6/c1-13(32-19(30)15(10-21)11-22)6-3-4-8-17(28)25-12-18(29)26-16(14(2)27)7-5-9-24-20(23)31/h13,15-16H,3-12H2,1-2H3,(H,25,28)(H,26,29)(H3,23,24,31)
InChIKeyFDQIVOPSDGNKAR-UHFFFAOYSA-N
XLogP1.52
TPSA156.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.32
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [7-[[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-N-[2-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexanamide
CID 139458300
N-[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-6-(2-ethylbutanoylamino)hexanamide
CID 139457883
[7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate
CID 122597124
N-[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 171818132
N-[6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetamide
CID 154936809
(2S)-5-(carbamoylamino)-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]acetyl]amino]pentanoic acid
CID 139458514
(2S)-2-[(2-acetamidoacetyl)amino]-5-(carbamoylamino)pentanoic acid
CID 175894860
(2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]heptanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoic acid
CID 145163663
N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-ethylbutanoylamino)hexanamide
CID 129102432
6-[2-(bromomethyl)prop-2-enoylamino]-N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 130267244
N-[2-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-8-oxononanamide
CID 168954345
5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoic acid;propane
CID 156647066

Frequently Asked Questions

What is the IUPAC name of [7-[[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate?
The IUPAC name of [7-[[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate (CID 130295738) is [7-[[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate.
What is the SMILES notation for [7-[[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate?
The canonical SMILES for [7-[[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate is CC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)CCCCC(C)OC(=O)C(CBr)CBr.
What is the InChIKey of [7-[[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate?
The InChIKey is FDQIVOPSDGNKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34Br2N4O6/c1-13(32-19(30)15(10-21)11-22)6-3-4-8-17(28)25-12-18(29)26-16(14(2)27)7-5-9-24-20(23)31/h13,15-16H,3-12H2,1-2H3,(H,25,28)(H,26,29)(H3,23,24,31).
What are the key properties of [7-[[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate?
[7-[[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate has a molecular weight of 586.32 g/mol, XLogP of 1.52, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate is sourced from PubChem (CID 130295738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).