6-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C25H35N3O7 — CID 146446961

IUPAC6-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCCN(CC)c1ccc2cc(C(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)O)c(=O)oc2c1
InChIInChI=1S/C25H35N3O7/c1-6-28(7-2)17-12-11-16-14-18(23(32)34-20(16)15-17)21(29)26-13-9-8-10-19(22(30)31)27-24(33)35-25(3,4)5/h11-12,14-15,19H,6-10,13H2,1-5H3,(H,26,29)(H,27,33)(H,30,31)
InChIKeyJYQZIKXCFUNKOU-UHFFFAOYSA-N
MW489.57 g/mol
LogP3.52
Rot. Bonds11

About 6-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

6-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 146446961) has the molecular formula C25H35N3O7 and a molecular weight of 489.57 g/mol. Its IUPAC name is 6-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name6-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID146446961
Molecular FormulaC25H35N3O7
Molecular Weight489.57 g/mol
Exact Mass489.25
IUPAC Name6-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCCN(CC)c1ccc2cc(C(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)O)c(=O)oc2c1
InChIInChI=1S/C25H35N3O7/c1-6-28(7-2)17-12-11-16-14-18(23(32)34-20(16)15-17)21(29)26-13-9-8-10-19(22(30)31)27-24(33)35-25(3,4)5/h11-12,14-15,19H,6-10,13H2,1-5H3,(H,26,29)(H,27,33)(H,30,31)
InChIKeyJYQZIKXCFUNKOU-UHFFFAOYSA-N
XLogP3.52
TPSA138.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 155086966
N-(3-azidopropyl)-7-(diethylamino)-2-oxochromene-3-carboxamide
CID 177467285
deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide
CID 162027729
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
7-(diethylamino)-2-oxo-N-[(4Z,7Z,10Z,13Z)-19,19,19-trifluoro-18-oxononadeca-4,7,10,13-tetraenyl]chromene-3-carboxamide
CID 162539974
7-(diethylamino)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]chromene-3-carboxamide
CID 3231416
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
N-[(5R,8S)-12-amino-5-carbamoyl-8-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-7-oxododecyl]-7-(diethylamino)-2-oxochromene-3-carboxamide;(4S,7R)-4-[[(2R,5S)-2-benzyl-7-carboxy-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxoheptanoyl]amino]-7-carbamoyl-11-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-5-oxoundecanoic acid
CID 164963378
4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid
CID 23510542
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
7-(diethylamino)-N-(2-methoxyethyl)-N-methyl-2-oxochromene-3-carboxamide
CID 54453751
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530

Frequently Asked Questions

What is the IUPAC name of 6-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of 6-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 146446961) is 6-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for 6-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for 6-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CCN(CC)c1ccc2cc(C(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)O)c(=O)oc2c1.
What is the InChIKey of 6-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is JYQZIKXCFUNKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O7/c1-6-28(7-2)17-12-11-16-14-18(23(32)34-20(16)15-17)21(29)26-13-9-8-10-19(22(30)31)27-24(33)35-25(3,4)5/h11-12,14-15,19H,6-10,13H2,1-5H3,(H,26,29)(H,27,33)(H,30,31).
What are the key properties of 6-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
6-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 489.57 g/mol, XLogP of 3.52, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 146446961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).