N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[(2-phenylacetyl)amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide

C39H45N5O5 — CID 44620760

IUPACN-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[(2-phenylacetyl)amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C39H45N5O5/c1-26-22-44(27(2)25-45)38(47)21-31-20-32(41-37(46)19-28-9-5-4-6-10-28)17-18-35(31)49-36(26)24-43(3)23-29-13-15-30(16-14-29)39(48)42-34-12-8-7-11-33(34)40/h4-18,20,26-27,36,45H,19,21-25,40H2,1-3H3,(H,41,46)(H,42,48)/t26-,27+,36+/m1/s1
InChIKeyFVVNZJJWPFGARH-VWGARZEKSA-N
MW663.82 g/mol
LogP4.98
Rot. Bonds11

About N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[(2-phenylacetyl)amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide

N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[(2-phenylacetyl)amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide (PubChem CID 44620760) has the molecular formula C39H45N5O5 and a molecular weight of 663.82 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[(2-phenylacetyl)amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[(2-phenylacetyl)amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide
PubChem CID44620760
Molecular FormulaC39H45N5O5
Molecular Weight663.82 g/mol
Exact Mass663.34
IUPAC NameN-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[(2-phenylacetyl)amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C39H45N5O5/c1-26-22-44(27(2)25-45)38(47)21-31-20-32(41-37(46)19-28-9-5-4-6-10-28)17-18-35(31)49-36(26)24-43(3)23-29-13-15-30(16-14-29)39(48)42-34-12-8-7-11-33(34)40/h4-18,20,26-27,36,45H,19,21-25,40H2,1-3H3,(H,41,46)(H,42,48)/t26-,27+,36+/m1/s1
InChIKeyFVVNZJJWPFGARH-VWGARZEKSA-N
XLogP4.98
TPSA137.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.82
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[(2-phenylacetyl)amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide with MolForge

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Related Compounds

N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide
CID 44507287
N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-9-(3-morpholin-4-ylpropanoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide
CID 44506644
N'-(2-aminophenyl)-N-[(2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide
CID 44507757
N'-(2-aminophenyl)-N-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide
CID 44507756
N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide
CID 44506938
N-(2-aminophenyl)-4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide
CID 44506941
N-(2-aminophenyl)-4-[[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide
CID 44507080
N-(2-aminophenyl)-4-[[[(2R,3S)-9-(cyclohexylcarbamoylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide
CID 44507453
N-(2-aminophenyl)-4-[[[(2S,3S)-9-(cyclohexylcarbamoylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide
CID 44508013
N-(2-aminophenyl)-4-[[[(2R,3R)-9-(cyclohexylcarbamoylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide
CID 44617968
N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide
CID 44616815
N-(2-aminophenyl)-4-[[[(2R,3R)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide
CID 54614229

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[(2-phenylacetyl)amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[(2-phenylacetyl)amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide (CID 44620760) is N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[(2-phenylacetyl)amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[(2-phenylacetyl)amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[(2-phenylacetyl)amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide is C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[(2-phenylacetyl)amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide?
The InChIKey is FVVNZJJWPFGARH-VWGARZEKSA-N. The full InChI is InChI=1S/C39H45N5O5/c1-26-22-44(27(2)25-45)38(47)21-31-20-32(41-37(46)19-28-9-5-4-6-10-28)17-18-35(31)49-36(26)24-43(3)23-29-13-15-30(16-14-29)39(48)42-34-12-8-7-11-33(34)40/h4-18,20,26-27,36,45H,19,21-25,40H2,1-3H3,(H,41,46)(H,42,48)/t26-,27+,36+/m1/s1.
What are the key properties of N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[(2-phenylacetyl)amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide?
N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[(2-phenylacetyl)amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide has a molecular weight of 663.82 g/mol, XLogP of 4.98, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[(2-phenylacetyl)amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide is sourced from PubChem (CID 44620760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).