[3-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate

C33H31N5O12 — CID 146438093

IUPAC[3-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate
SMILESO=C(CCCCCN1C(=O)C=CC1=O)NCC(=O)Nc1cc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H31N5O12/c39-29(4-2-1-3-17-36-31(41)15-16-32(36)42)34-19-30(40)35-27-18-23(21-49-33(43)50-26-12-10-25(11-13-26)38(46)47)7-14-28(27)48-20-22-5-8-24(9-6-22)37(44)45/h5-16,18H,1-4,17,19-21H2,(H,34,39)(H,35,40)
InChIKeyRLOXTLKMEQMJPV-UHFFFAOYSA-N
MW689.63 g/mol
LogP4.34
Rot. Bonds17

About [3-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate

[3-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 146438093) has the molecular formula C33H31N5O12 and a molecular weight of 689.63 g/mol. Its IUPAC name is [3-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[3-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate
PubChem CID146438093
Molecular FormulaC33H31N5O12
Molecular Weight689.63 g/mol
Exact Mass689.20
IUPAC Name[3-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate
SMILESO=C(CCCCCN1C(=O)C=CC1=O)NCC(=O)Nc1cc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H31N5O12/c39-29(4-2-1-3-17-36-31(41)15-16-32(36)42)34-19-30(40)35-27-18-23(21-49-33(43)50-26-12-10-25(11-13-26)38(46)47)7-14-28(27)48-20-22-5-8-24(9-6-22)37(44)45/h5-16,18H,1-4,17,19-21H2,(H,34,39)(H,35,40)
InChIKeyRLOXTLKMEQMJPV-UHFFFAOYSA-N
XLogP4.34
TPSA226.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.63
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate?
The IUPAC name of [3-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate (CID 146438093) is [3-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for [3-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate?
The canonical SMILES for [3-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate is O=C(CCCCCN1C(=O)C=CC1=O)NCC(=O)Nc1cc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [3-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate?
The InChIKey is RLOXTLKMEQMJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O12/c39-29(4-2-1-3-17-36-31(41)15-16-32(36)42)34-19-30(40)35-27-18-23(21-49-33(43)50-26-12-10-25(11-13-26)38(46)47)7-14-28(27)48-20-22-5-8-24(9-6-22)37(44)45/h5-16,18H,1-4,17,19-21H2,(H,34,39)(H,35,40).
What are the key properties of [3-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate?
[3-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 689.63 g/mol, XLogP of 4.34, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-4-[(4-nitrophenyl)methoxy]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 146438093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).