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

C33H43N5O4 — CID 44507247

IUPACN-(2-aminophenyl)-4-[[[(2R,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide
SMILESC[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(N(C)C)cc2CC1=O
InChIInChI=1S/C33H43N5O4/c1-22-18-38(23(2)21-39)32(40)17-26-16-27(36(3)4)14-15-30(26)42-31(22)20-37(5)19-24-10-12-25(13-11-24)33(41)35-29-9-7-6-8-28(29)34/h6-16,22-23,31,39H,17-21,34H2,1-5H3,(H,35,41)/t22-,23+,31-/m0/s1
InChIKeyZBLCOVKAEUNWGN-LWPQGVMLSA-N
MW573.74 g/mol
LogP3.87
Rot. Bonds9

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

N-(2-aminophenyl)-4-[[[(2R,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide (PubChem CID 44507247) has the molecular formula C33H43N5O4 and a molecular weight of 573.74 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[(2R,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[(2R,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide
PubChem CID44507247
Molecular FormulaC33H43N5O4
Molecular Weight573.74 g/mol
Exact Mass573.33
IUPAC NameN-(2-aminophenyl)-4-[[[(2R,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide
SMILESC[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(N(C)C)cc2CC1=O
InChIInChI=1S/C33H43N5O4/c1-22-18-38(23(2)21-39)32(40)17-26-16-27(36(3)4)14-15-30(26)42-31(22)20-37(5)19-24-10-12-25(13-11-24)33(41)35-29-9-7-6-8-28(29)34/h6-16,22-23,31,39H,17-21,34H2,1-5H3,(H,35,41)/t22-,23+,31-/m0/s1
InChIKeyZBLCOVKAEUNWGN-LWPQGVMLSA-N
XLogP3.87
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.74
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[(2R,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[(2R,3S)-9-(dimethylamino)-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 44507247) is N-(2-aminophenyl)-4-[[[(2R,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-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,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[(2R,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(N(C)C)cc2CC1=O.
What is the InChIKey of N-(2-aminophenyl)-4-[[[(2R,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide?
The InChIKey is ZBLCOVKAEUNWGN-LWPQGVMLSA-N. The full InChI is InChI=1S/C33H43N5O4/c1-22-18-38(23(2)21-39)32(40)17-26-16-27(36(3)4)14-15-30(26)42-31(22)20-37(5)19-24-10-12-25(13-11-24)33(41)35-29-9-7-6-8-28(29)34/h6-16,22-23,31,39H,17-21,34H2,1-5H3,(H,35,41)/t22-,23+,31-/m0/s1.
What are the key properties of N-(2-aminophenyl)-4-[[[(2R,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide?
N-(2-aminophenyl)-4-[[[(2R,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide has a molecular weight of 573.74 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[[(2R,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide is sourced from PubChem (CID 44507247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).