[3-[[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate

C35H33N5O12 — CID 153231497

IUPAC[3-[[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate
SMILESO=C(CNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)Nc1cc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C35H33N5O12/c41-31(18-36-34(44)25-6-1-22(2-7-25)19-38-32(42)15-16-33(38)43)37-29-17-24(21-51-35(45)52-28-12-10-27(11-13-28)40(48)49)5-14-30(29)50-20-23-3-8-26(9-4-23)39(46)47/h3-5,8-17,22,25H,1-2,6-7,18-21H2,(H,36,44)(H,37,41)
InChIKeyWPQOZWRKNJZKQP-UHFFFAOYSA-N
MW715.67 g/mol
LogP4.58
Rot. Bonds14

About [3-[[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate

[3-[[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 153231497) has the molecular formula C35H33N5O12 and a molecular weight of 715.67 g/mol. Its IUPAC name is [3-[[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[3-[[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate
PubChem CID153231497
Molecular FormulaC35H33N5O12
Molecular Weight715.67 g/mol
Exact Mass715.21
IUPAC Name[3-[[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate
SMILESO=C(CNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)Nc1cc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C35H33N5O12/c41-31(18-36-34(44)25-6-1-22(2-7-25)19-38-32(42)15-16-33(38)43)37-29-17-24(21-51-35(45)52-28-12-10-27(11-13-28)40(48)49)5-14-30(29)50-20-23-3-8-26(9-4-23)39(46)47/h3-5,8-17,22,25H,1-2,6-7,18-21H2,(H,36,44)(H,37,41)
InChIKeyWPQOZWRKNJZKQP-UHFFFAOYSA-N
XLogP4.58
TPSA226.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.67
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate?
The IUPAC name of [3-[[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate (CID 153231497) is [3-[[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for [3-[[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate?
The canonical SMILES for [3-[[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate is O=C(CNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)Nc1cc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [3-[[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate?
The InChIKey is WPQOZWRKNJZKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O12/c41-31(18-36-34(44)25-6-1-22(2-7-25)19-38-32(42)15-16-33(38)43)37-29-17-24(21-51-35(45)52-28-12-10-27(11-13-28)40(48)49)5-14-30(29)50-20-23-3-8-26(9-4-23)39(46)47/h3-5,8-17,22,25H,1-2,6-7,18-21H2,(H,36,44)(H,37,41).
What are the key properties of [3-[[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate?
[3-[[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 715.67 g/mol, XLogP of 4.58, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 153231497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).