3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide;4-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide

C62H72N8O8 — CID 90037218

IUPAC3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide;4-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)CCn1c(CC)nc2ccccc21)c1ncc(-c2cc3ccccc3nc2OC)o1.CCC(=O)CCCCC[C@H](NC(=O)c1ccc2c(c1)OCCN2C)c1ncc(-c2ccccc2)o1
InChIInChI=1S/C34H39N5O4.C28H33N3O4/c1-4-24(40)14-7-6-8-17-28(37-32(41)19-20-39-29-18-12-11-16-27(29)36-31(39)5-2)34-35-22-30(43-34)25-21-23-13-9-10-15-26(23)38-33(25)42-3;1-3-22(32)12-8-5-9-13-23(28-29-19-26(35-28)20-10-6-4-7-11-20)30-27(33)21-14-15-24-25(18-21)34-17-16-31(24)2/h9-13,15-16,18,21-22,28H,4-8,14,17,19-20H2,1-3H3,(H,37,41);4,6-7,10-11,14-15,18-19,23H,3,5,8-9,12-13,16-17H2,1-2H3,(H,30,33)/t28-;23-/m00/s1
InChIKeyUUIOVIGTAFUOLY-FSLWMVFCSA-N
MW1057.31 g/mol
LogP12.56
Rot. Bonds26

About 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide;4-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide

3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide;4-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide (PubChem CID 90037218) has the molecular formula C62H72N8O8 and a molecular weight of 1057.31 g/mol. Its IUPAC name is 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide;4-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound Name3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide;4-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
PubChem CID90037218
Molecular FormulaC62H72N8O8
Molecular Weight1057.31 g/mol
Exact Mass1056.55
IUPAC Name3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide;4-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)CCn1c(CC)nc2ccccc21)c1ncc(-c2cc3ccccc3nc2OC)o1.CCC(=O)CCCCC[C@H](NC(=O)c1ccc2c(c1)OCCN2C)c1ncc(-c2ccccc2)o1
InChIInChI=1S/C34H39N5O4.C28H33N3O4/c1-4-24(40)14-7-6-8-17-28(37-32(41)19-20-39-29-18-12-11-16-27(29)36-31(39)5-2)34-35-22-30(43-34)25-21-23-13-9-10-15-26(23)38-33(25)42-3;1-3-22(32)12-8-5-9-13-23(28-29-19-26(35-28)20-10-6-4-7-11-20)30-27(33)21-14-15-24-25(18-21)34-17-16-31(24)2/h9-13,15-16,18,21-22,28H,4-8,14,17,19-20H2,1-3H3,(H,37,41);4,6-7,10-11,14-15,18-19,23H,3,5,8-9,12-13,16-17H2,1-2H3,(H,30,33)/t28-;23-/m00/s1
InChIKeyUUIOVIGTAFUOLY-FSLWMVFCSA-N
XLogP12.56
TPSA196.81 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.31
LogP ≤ 512.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide;4-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide;4-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The IUPAC name of 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide;4-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide (CID 90037218) is 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide;4-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide;4-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide;4-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)CCn1c(CC)nc2ccccc21)c1ncc(-c2cc3ccccc3nc2OC)o1.CCC(=O)CCCCC[C@H](NC(=O)c1ccc2c(c1)OCCN2C)c1ncc(-c2ccccc2)o1.
What is the InChIKey of 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide;4-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The InChIKey is UUIOVIGTAFUOLY-FSLWMVFCSA-N. The full InChI is InChI=1S/C34H39N5O4.C28H33N3O4/c1-4-24(40)14-7-6-8-17-28(37-32(41)19-20-39-29-18-12-11-16-27(29)36-31(39)5-2)34-35-22-30(43-34)25-21-23-13-9-10-15-26(23)38-33(25)42-3;1-3-22(32)12-8-5-9-13-23(28-29-19-26(35-28)20-10-6-4-7-11-20)30-27(33)21-14-15-24-25(18-21)34-17-16-31(24)2/h9-13,15-16,18,21-22,28H,4-8,14,17,19-20H2,1-3H3,(H,37,41);4,6-7,10-11,14-15,18-19,23H,3,5,8-9,12-13,16-17H2,1-2H3,(H,30,33)/t28-;23-/m00/s1.
What are the key properties of 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide;4-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide;4-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide has a molecular weight of 1057.31 g/mol, XLogP of 12.56, 26 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide;4-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 90037218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).