4-[[[(2R,3R)-9-(cyclohexanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid

C32H43N3O6 — CID 44617833

IUPAC4-[[[(2R,3R)-9-(cyclohexanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C32H43N3O6/c1-21-17-35(22(2)20-36)30(37)16-26-15-27(33-31(38)24-7-5-4-6-8-24)13-14-28(26)41-29(21)19-34(3)18-23-9-11-25(12-10-23)32(39)40/h9-15,21-22,24,29,36H,4-8,16-20H2,1-3H3,(H,33,38)(H,39,40)/t21-,22+,29+/m1/s1
InChIKeyHSFKBSVDQSMDKQ-BXOOBUKZSA-N
MW565.71 g/mol
LogP4.18
Rot. Bonds9

About 4-[[[(2R,3R)-9-(cyclohexanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid

4-[[[(2R,3R)-9-(cyclohexanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid (PubChem CID 44617833) has the molecular formula C32H43N3O6 and a molecular weight of 565.71 g/mol. Its IUPAC name is 4-[[[(2R,3R)-9-(cyclohexanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(2R,3R)-9-(cyclohexanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid
PubChem CID44617833
Molecular FormulaC32H43N3O6
Molecular Weight565.71 g/mol
Exact Mass565.32
IUPAC Name4-[[[(2R,3R)-9-(cyclohexanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C32H43N3O6/c1-21-17-35(22(2)20-36)30(37)16-26-15-27(33-31(38)24-7-5-4-6-8-24)13-14-28(26)41-29(21)19-34(3)18-23-9-11-25(12-10-23)32(39)40/h9-15,21-22,24,29,36H,4-8,16-20H2,1-3H3,(H,33,38)(H,39,40)/t21-,22+,29+/m1/s1
InChIKeyHSFKBSVDQSMDKQ-BXOOBUKZSA-N
XLogP4.18
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.71
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[[(2R,3R)-9-(cyclohexanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid with MolForge

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Related Compounds

N-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide
CID 90092567
N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide
CID 44502992
N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide
CID 44501676
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]cyclopropanecarboxamide
CID 44619351
N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide
CID 44502871
N-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide
CID 78028968
N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide
CID 44501966
N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide
CID 44500942
N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide
CID 44504164
4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid
CID 44501450
N-[(2R,3S)-2-[[cyclohexylcarbamoyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide
CID 44500717
4-[[[(2S,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid
CID 44620362

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R,3R)-9-(cyclohexanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[(2R,3R)-9-(cyclohexanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid (CID 44617833) is 4-[[[(2R,3R)-9-(cyclohexanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(2R,3R)-9-(cyclohexanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(2R,3R)-9-(cyclohexanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid is C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[(2R,3R)-9-(cyclohexanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid?
The InChIKey is HSFKBSVDQSMDKQ-BXOOBUKZSA-N. The full InChI is InChI=1S/C32H43N3O6/c1-21-17-35(22(2)20-36)30(37)16-26-15-27(33-31(38)24-7-5-4-6-8-24)13-14-28(26)41-29(21)19-34(3)18-23-9-11-25(12-10-23)32(39)40/h9-15,21-22,24,29,36H,4-8,16-20H2,1-3H3,(H,33,38)(H,39,40)/t21-,22+,29+/m1/s1.
What are the key properties of 4-[[[(2R,3R)-9-(cyclohexanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid?
4-[[[(2R,3R)-9-(cyclohexanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid has a molecular weight of 565.71 g/mol, XLogP of 4.18, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R,3R)-9-(cyclohexanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 44617833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).