6-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C32H38N4O8 — CID 155086966

IUPAC6-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCCN(CC)c1ccc2cc(-c3nc4cc(C(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)O)ccc4o3)c(=O)oc2c1
InChIInChI=1S/C32H38N4O8/c1-6-36(7-2)21-13-11-19-16-22(30(40)43-26(19)18-21)28-34-24-17-20(12-14-25(24)42-28)27(37)33-15-9-8-10-23(29(38)39)35-31(41)44-32(3,4)5/h11-14,16-18,23H,6-10,15H2,1-5H3,(H,33,37)(H,35,41)(H,38,39)
InChIKeyMJWGLJJBFSSLHJ-UHFFFAOYSA-N
MW606.68 g/mol
LogP5.33
Rot. Bonds12

About 6-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

6-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 155086966) has the molecular formula C32H38N4O8 and a molecular weight of 606.68 g/mol. Its IUPAC name is 6-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID155086966
Molecular FormulaC32H38N4O8
Molecular Weight606.68 g/mol
Exact Mass606.27
IUPAC Name6-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCCN(CC)c1ccc2cc(-c3nc4cc(C(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)O)ccc4o3)c(=O)oc2c1
InChIInChI=1S/C32H38N4O8/c1-6-36(7-2)21-13-11-19-16-22(30(40)43-26(19)18-21)28-34-24-17-20(12-14-25(24)42-28)27(37)33-15-9-8-10-23(29(38)39)35-31(41)44-32(3,4)5/h11-14,16-18,23H,6-10,15H2,1-5H3,(H,33,37)(H,35,41)(H,38,39)
InChIKeyMJWGLJJBFSSLHJ-UHFFFAOYSA-N
XLogP5.33
TPSA164.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.68
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 146446961
N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxamide
CID 177070313
2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid
CID 170417572
3-[[3-[5-(2,2-dimethylpropanoyl)-1,3-benzoxazol-2-yl]-2-oxochromen-7-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid
CID 176797566
7-(diethylamino)-N-[5-(methylamino)-6-oxoheptyl]-2-oxochromene-3-carboxamide
CID 58473750
N-(5-amino-7,7-dimethyl-6-methylideneoctyl)-7-(diethylamino)-2-oxochromene-3-carboxamide
CID 123776814
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
9H-fluoren-9-ylmethyl N-[(5S,8R)-1-amino-8-carbamoyl-12-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-6-oxododecan-5-yl]carbamate
CID 160804475
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide
CID 162027729
4-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]butyl dihydrogen phosphate
CID 25193373
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of 6-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 155086966) is 6-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for 6-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for 6-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CCN(CC)c1ccc2cc(-c3nc4cc(C(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)O)ccc4o3)c(=O)oc2c1.
What is the InChIKey of 6-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is MJWGLJJBFSSLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O8/c1-6-36(7-2)21-13-11-19-16-22(30(40)43-26(19)18-21)28-34-24-17-20(12-14-25(24)42-28)27(37)33-15-9-8-10-23(29(38)39)35-31(41)44-32(3,4)5/h11-14,16-18,23H,6-10,15H2,1-5H3,(H,33,37)(H,35,41)(H,38,39).
What are the key properties of 6-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
6-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 606.68 g/mol, XLogP of 5.33, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 155086966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).