ethyl (Z)-2-amino-10-[(2-formylpyrrolidine-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,3-dimethyldec-4-enoate;7-methoxy-2-phenyl-1H-quinolin-4-one

C41H57N5O8 — CID 143084821

IUPACethyl (Z)-2-amino-10-[(2-formylpyrrolidine-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,3-dimethyldec-4-enoate;7-methoxy-2-phenyl-1H-quinolin-4-one
SMILESCCOC(=O)C(C)(N)C(C)/C=C\CCCCCN(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C=O.COc1ccc2c(=O)cc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C25H44N4O6.C16H13NO2/c1-7-34-21(31)25(6,26)19(2)14-11-9-8-10-12-17-29(27-22(32)35-24(3,4)5)23(33)28-16-13-15-20(28)18-30;1-19-12-7-8-13-15(9-12)17-14(10-16(13)18)11-5-3-2-4-6-11/h11,14,18-20H,7-10,12-13,15-17,26H2,1-6H3,(H,27,32);2-10H,1H3,(H,17,18)/b14-11-;
InChIKeyJLDKZEYZCPROHG-IRIIKGHASA-N
MW747.93 g/mol
LogP6.75
Rot. Bonds13

About ethyl (Z)-2-amino-10-[(2-formylpyrrolidine-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,3-dimethyldec-4-enoate;7-methoxy-2-phenyl-1H-quinolin-4-one

ethyl (Z)-2-amino-10-[(2-formylpyrrolidine-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,3-dimethyldec-4-enoate;7-methoxy-2-phenyl-1H-quinolin-4-one (PubChem CID 143084821) has the molecular formula C41H57N5O8 and a molecular weight of 747.93 g/mol. Its IUPAC name is ethyl (Z)-2-amino-10-[(2-formylpyrrolidine-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,3-dimethyldec-4-enoate;7-methoxy-2-phenyl-1H-quinolin-4-one.

Molecular Properties

Compound Nameethyl (Z)-2-amino-10-[(2-formylpyrrolidine-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,3-dimethyldec-4-enoate;7-methoxy-2-phenyl-1H-quinolin-4-one
PubChem CID143084821
Molecular FormulaC41H57N5O8
Molecular Weight747.93 g/mol
Exact Mass747.42
IUPAC Nameethyl (Z)-2-amino-10-[(2-formylpyrrolidine-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,3-dimethyldec-4-enoate;7-methoxy-2-phenyl-1H-quinolin-4-one
SMILESCCOC(=O)C(C)(N)C(C)/C=C\CCCCCN(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C=O.COc1ccc2c(=O)cc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C25H44N4O6.C16H13NO2/c1-7-34-21(31)25(6,26)19(2)14-11-9-8-10-12-17-29(27-22(32)35-24(3,4)5)23(33)28-16-13-15-20(28)18-30;1-19-12-7-8-13-15(9-12)17-14(10-16(13)18)11-5-3-2-4-6-11/h11,14,18-20H,7-10,12-13,15-17,26H2,1-6H3,(H,27,32);2-10H,1H3,(H,17,18)/b14-11-;
InChIKeyJLDKZEYZCPROHG-IRIIKGHASA-N
XLogP6.75
TPSA173.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.93
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-amino-10-[(2-formylpyrrolidine-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,3-dimethyldec-4-enoate;7-methoxy-2-phenyl-1H-quinolin-4-one?
The IUPAC name of ethyl (Z)-2-amino-10-[(2-formylpyrrolidine-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,3-dimethyldec-4-enoate;7-methoxy-2-phenyl-1H-quinolin-4-one (CID 143084821) is ethyl (Z)-2-amino-10-[(2-formylpyrrolidine-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,3-dimethyldec-4-enoate;7-methoxy-2-phenyl-1H-quinolin-4-one.
What is the SMILES notation for ethyl (Z)-2-amino-10-[(2-formylpyrrolidine-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,3-dimethyldec-4-enoate;7-methoxy-2-phenyl-1H-quinolin-4-one?
The canonical SMILES for ethyl (Z)-2-amino-10-[(2-formylpyrrolidine-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,3-dimethyldec-4-enoate;7-methoxy-2-phenyl-1H-quinolin-4-one is CCOC(=O)C(C)(N)C(C)/C=C\CCCCCN(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C=O.COc1ccc2c(=O)cc(-c3ccccc3)[nH]c2c1.
What is the InChIKey of ethyl (Z)-2-amino-10-[(2-formylpyrrolidine-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,3-dimethyldec-4-enoate;7-methoxy-2-phenyl-1H-quinolin-4-one?
The InChIKey is JLDKZEYZCPROHG-IRIIKGHASA-N. The full InChI is InChI=1S/C25H44N4O6.C16H13NO2/c1-7-34-21(31)25(6,26)19(2)14-11-9-8-10-12-17-29(27-22(32)35-24(3,4)5)23(33)28-16-13-15-20(28)18-30;1-19-12-7-8-13-15(9-12)17-14(10-16(13)18)11-5-3-2-4-6-11/h11,14,18-20H,7-10,12-13,15-17,26H2,1-6H3,(H,27,32);2-10H,1H3,(H,17,18)/b14-11-;.
What are the key properties of ethyl (Z)-2-amino-10-[(2-formylpyrrolidine-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,3-dimethyldec-4-enoate;7-methoxy-2-phenyl-1H-quinolin-4-one?
ethyl (Z)-2-amino-10-[(2-formylpyrrolidine-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,3-dimethyldec-4-enoate;7-methoxy-2-phenyl-1H-quinolin-4-one has a molecular weight of 747.93 g/mol, XLogP of 6.75, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-amino-10-[(2-formylpyrrolidine-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,3-dimethyldec-4-enoate;7-methoxy-2-phenyl-1H-quinolin-4-one is sourced from PubChem (CID 143084821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).