2-(2,5-dioxopyrrolidin-1-yl)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid

C21H35N3O7 — CID 122597834

IUPAC2-(2,5-dioxopyrrolidin-1-yl)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)NCCCCC(C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C21H35N3O7/c1-21(2,3)31-20(30)23-14-7-4-5-10-16(25)22-13-8-6-9-15(19(28)29)24-17(26)11-12-18(24)27/h15H,4-14H2,1-3H3,(H,22,25)(H,23,30)(H,28,29)
InChIKeyFTHHSPLCVOQFCH-UHFFFAOYSA-N
MW441.53 g/mol
LogP1.96
Rot. Bonds13

About 2-(2,5-dioxopyrrolidin-1-yl)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid

2-(2,5-dioxopyrrolidin-1-yl)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid (PubChem CID 122597834) has the molecular formula C21H35N3O7 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-1-yl)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
PubChem CID122597834
Molecular FormulaC21H35N3O7
Molecular Weight441.53 g/mol
Exact Mass441.25
IUPAC Name2-(2,5-dioxopyrrolidin-1-yl)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)NCCCCC(C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C21H35N3O7/c1-21(2,3)31-20(30)23-14-7-4-5-10-16(25)22-13-8-6-9-15(19(28)29)24-17(26)11-12-18(24)27/h15H,4-14H2,1-3H3,(H,22,25)(H,23,30)(H,28,29)
InChIKeyFTHHSPLCVOQFCH-UHFFFAOYSA-N
XLogP1.96
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 51.96
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

2-(2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 169324201
2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2,6-dioxopiperazin-1-yl]pentanedioic acid
CID 122617021
11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838
3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid
CID 171702836
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate
CID 164886523
tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
CID 10190757
(2S)-6-(hexadecanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 51340377
tert-butyl N-[5-(6-aminohexanoylamino)pentyl]carbamate
CID 18941878
tert-butyl N-[6-[8-(6-aminohexanoylamino)octylamino]-6-oxohexyl]carbamate
CID 10576339
4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid
CID 10018649
(2S)-2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-5-oxopentanoic acid
CID 170607216

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid?
The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid (CID 122597834) is 2-(2,5-dioxopyrrolidin-1-yl)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid is CC(C)(C)OC(=O)NCCCCCC(=O)NCCCCC(C(=O)O)N1C(=O)CCC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid?
The InChIKey is FTHHSPLCVOQFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O7/c1-21(2,3)31-20(30)23-14-7-4-5-10-16(25)22-13-8-6-9-15(19(28)29)24-17(26)11-12-18(24)27/h15H,4-14H2,1-3H3,(H,22,25)(H,23,30)(H,28,29).
What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid?
2-(2,5-dioxopyrrolidin-1-yl)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid has a molecular weight of 441.53 g/mol, XLogP of 1.96, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrolidin-1-yl)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid is sourced from PubChem (CID 122597834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).