methyl 2-[[6-methoxy-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-5-nitrobenzoate

C23H27N3O8 — CID 175433014

IUPACmethyl 2-[[6-methoxy-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1NCCCCC(NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C23H27N3O8/c1-32-21(27)18-14-17(26(30)31)11-12-19(18)24-13-7-6-10-20(22(28)33-2)25-23(29)34-15-16-8-4-3-5-9-16/h3-5,8-9,11-12,14,20,24H,6-7,10,13,15H2,1-2H3,(H,25,29)
InChIKeyVKMZCYGEWLHQOK-UHFFFAOYSA-N
MW473.48 g/mol
LogP3.43
Rot. Bonds12

About methyl 2-[[6-methoxy-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-5-nitrobenzoate

methyl 2-[[6-methoxy-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-5-nitrobenzoate (PubChem CID 175433014) has the molecular formula C23H27N3O8 and a molecular weight of 473.48 g/mol. Its IUPAC name is methyl 2-[[6-methoxy-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[[6-methoxy-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-5-nitrobenzoate
PubChem CID175433014
Molecular FormulaC23H27N3O8
Molecular Weight473.48 g/mol
Exact Mass473.18
IUPAC Namemethyl 2-[[6-methoxy-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1NCCCCC(NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C23H27N3O8/c1-32-21(27)18-14-17(26(30)31)11-12-19(18)24-13-7-6-10-20(22(28)33-2)25-23(29)34-15-16-8-4-3-5-9-16/h3-5,8-9,11-12,14,20,24H,6-7,10,13,15H2,1-2H3,(H,25,29)
InChIKeyVKMZCYGEWLHQOK-UHFFFAOYSA-N
XLogP3.43
TPSA146.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[6-methoxy-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-5-nitrobenzoate with MolForge

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Related Compounds

(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789
(4-nitrophenyl) 6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 587003
(4-phenylphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7501127
methyl 3-(2-methyl-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118276665
benzyl 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-nitrobenzoate
CID 54123792
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
dimethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanedioate
CID 57362522
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-methoxy-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-5-nitrobenzoate?
The IUPAC name of methyl 2-[[6-methoxy-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-5-nitrobenzoate (CID 175433014) is methyl 2-[[6-methoxy-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-5-nitrobenzoate.
What is the SMILES notation for methyl 2-[[6-methoxy-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-5-nitrobenzoate?
The canonical SMILES for methyl 2-[[6-methoxy-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1NCCCCC(NC(=O)OCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-[[6-methoxy-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-5-nitrobenzoate?
The InChIKey is VKMZCYGEWLHQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O8/c1-32-21(27)18-14-17(26(30)31)11-12-19(18)24-13-7-6-10-20(22(28)33-2)25-23(29)34-15-16-8-4-3-5-9-16/h3-5,8-9,11-12,14,20,24H,6-7,10,13,15H2,1-2H3,(H,25,29).
What are the key properties of methyl 2-[[6-methoxy-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-5-nitrobenzoate?
methyl 2-[[6-methoxy-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-5-nitrobenzoate has a molecular weight of 473.48 g/mol, XLogP of 3.43, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-methoxy-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-5-nitrobenzoate is sourced from PubChem (CID 175433014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).