(2,5-dioxopyrrol-1-yl) (2S)-2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate

C22H28N4O7 — CID 175574432

IUPAC(2,5-dioxopyrrol-1-yl) (2S)-2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate
SMILESN[C@@H](CCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)C(=O)ON1C(=O)C=CC1=O
InChIInChI=1S/C22H28N4O7/c23-16(22(32)33-26-19(29)10-11-20(26)30)3-1-2-12-24-21(31)15-6-4-14(5-7-15)13-25-17(27)8-9-18(25)28/h8-11,14-16H,1-7,12-13,23H2,(H,24,31)/t14?,15?,16-/m0/s1
InChIKeyCDGSLDIAXHMKSN-GPANFISMSA-N
MW460.49 g/mol
LogP-0.29
Rot. Bonds10

About (2,5-dioxopyrrol-1-yl) (2S)-2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate

(2,5-dioxopyrrol-1-yl) (2S)-2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate (PubChem CID 175574432) has the molecular formula C22H28N4O7 and a molecular weight of 460.49 g/mol. Its IUPAC name is (2,5-dioxopyrrol-1-yl) (2S)-2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrol-1-yl) (2S)-2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate
PubChem CID175574432
Molecular FormulaC22H28N4O7
Molecular Weight460.49 g/mol
Exact Mass460.20
IUPAC Name(2,5-dioxopyrrol-1-yl) (2S)-2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate
SMILESN[C@@H](CCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)C(=O)ON1C(=O)C=CC1=O
InChIInChI=1S/C22H28N4O7/c23-16(22(32)33-26-19(29)10-11-20(26)30)3-1-2-12-24-21(31)15-6-4-14(5-7-15)13-25-17(27)8-9-18(25)28/h8-11,14-16H,1-7,12-13,23H2,(H,24,31)/t14?,15?,16-/m0/s1
InChIKeyCDGSLDIAXHMKSN-GPANFISMSA-N
XLogP-0.29
TPSA156.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrol-1-yl) (2S)-2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate?
The IUPAC name of (2,5-dioxopyrrol-1-yl) (2S)-2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate (CID 175574432) is (2,5-dioxopyrrol-1-yl) (2S)-2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrol-1-yl) (2S)-2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrol-1-yl) (2S)-2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate is N[C@@H](CCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)C(=O)ON1C(=O)C=CC1=O.
What is the InChIKey of (2,5-dioxopyrrol-1-yl) (2S)-2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate?
The InChIKey is CDGSLDIAXHMKSN-GPANFISMSA-N. The full InChI is InChI=1S/C22H28N4O7/c23-16(22(32)33-26-19(29)10-11-20(26)30)3-1-2-12-24-21(31)15-6-4-14(5-7-15)13-25-17(27)8-9-18(25)28/h8-11,14-16H,1-7,12-13,23H2,(H,24,31)/t14?,15?,16-/m0/s1.
What are the key properties of (2,5-dioxopyrrol-1-yl) (2S)-2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate?
(2,5-dioxopyrrol-1-yl) (2S)-2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate has a molecular weight of 460.49 g/mol, XLogP of -0.29, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrol-1-yl) (2S)-2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate is sourced from PubChem (CID 175574432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).