4-hydroxy-7,7-dimethyl-9-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-2-propan-2-ylnonanoic acid

C29H45N3O8 — CID 67626457

IUPAC4-hydroxy-7,7-dimethyl-9-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-2-propan-2-ylnonanoic acid
SMILESCNC(=O)[C@@H]1CN(C(=O)CC(C)(C)CC(NC(=O)OC(C)(C)C)C(O)CC(C(=O)O)C(C)C)c2ccccc2O1
InChIInChI=1S/C29H45N3O8/c1-17(2)18(26(36)37)13-21(33)19(31-27(38)40-28(3,4)5)14-29(6,7)15-24(34)32-16-23(25(35)30-8)39-22-12-10-9-11-20(22)32/h9-12,17-19,21,23,33H,13-16H2,1-8H3,(H,30,35)(H,31,38)(H,36,37)/t18?,19?,21?,23-/m0/s1
InChIKeyYEEWAZFXNNDXDA-IDDCVJCYSA-N
MW563.69 g/mol
LogP3.33
Rot. Bonds11

About 4-hydroxy-7,7-dimethyl-9-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-2-propan-2-ylnonanoic acid

4-hydroxy-7,7-dimethyl-9-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-2-propan-2-ylnonanoic acid (PubChem CID 67626457) has the molecular formula C29H45N3O8 and a molecular weight of 563.69 g/mol. Its IUPAC name is 4-hydroxy-7,7-dimethyl-9-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-2-propan-2-ylnonanoic acid.

Molecular Properties

Compound Name4-hydroxy-7,7-dimethyl-9-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-2-propan-2-ylnonanoic acid
PubChem CID67626457
Molecular FormulaC29H45N3O8
Molecular Weight563.69 g/mol
Exact Mass563.32
IUPAC Name4-hydroxy-7,7-dimethyl-9-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-2-propan-2-ylnonanoic acid
SMILESCNC(=O)[C@@H]1CN(C(=O)CC(C)(C)CC(NC(=O)OC(C)(C)C)C(O)CC(C(=O)O)C(C)C)c2ccccc2O1
InChIInChI=1S/C29H45N3O8/c1-17(2)18(26(36)37)13-21(33)19(31-27(38)40-28(3,4)5)14-29(6,7)15-24(34)32-16-23(25(35)30-8)39-22-12-10-9-11-20(22)32/h9-12,17-19,21,23,33H,13-16H2,1-8H3,(H,30,35)(H,31,38)(H,36,37)/t18?,19?,21?,23-/m0/s1
InChIKeyYEEWAZFXNNDXDA-IDDCVJCYSA-N
XLogP3.33
TPSA154.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.69
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-hydroxy-7,7-dimethyl-9-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-2-propan-2-ylnonanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[3-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]carbamate
CID 8947217
(2R,4S,5S)-9-[(3R)-3-(dimethoxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxononanoic acid
CID 22882545
(2R,4S,5S)-4-hydroxy-2,7,7-trimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-9-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid
CID 22882524
tert-butyl N-[3-oxo-3-[(2S)-2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propyl]carbamate
CID 9425323
4-(2,2-diphenylacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46616396
[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate
CID 51476635
(2R)-4-[2-(4-fluorophenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946308
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhexanoic acid
CID 57129165
(2R)-4-(4-tert-butylbenzoyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945213
(2R,4S,5S)-5-amino-9-[(2R)-2-(3-amino-2-oxopropanoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide
CID 67755406
(2S)-N-methyl-4-[3-(4-methylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945725
(2S)-4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946255

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7,7-dimethyl-9-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-2-propan-2-ylnonanoic acid?
The IUPAC name of 4-hydroxy-7,7-dimethyl-9-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-2-propan-2-ylnonanoic acid (CID 67626457) is 4-hydroxy-7,7-dimethyl-9-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-2-propan-2-ylnonanoic acid.
What is the SMILES notation for 4-hydroxy-7,7-dimethyl-9-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-2-propan-2-ylnonanoic acid?
The canonical SMILES for 4-hydroxy-7,7-dimethyl-9-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-2-propan-2-ylnonanoic acid is CNC(=O)[C@@H]1CN(C(=O)CC(C)(C)CC(NC(=O)OC(C)(C)C)C(O)CC(C(=O)O)C(C)C)c2ccccc2O1.
What is the InChIKey of 4-hydroxy-7,7-dimethyl-9-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-2-propan-2-ylnonanoic acid?
The InChIKey is YEEWAZFXNNDXDA-IDDCVJCYSA-N. The full InChI is InChI=1S/C29H45N3O8/c1-17(2)18(26(36)37)13-21(33)19(31-27(38)40-28(3,4)5)14-29(6,7)15-24(34)32-16-23(25(35)30-8)39-22-12-10-9-11-20(22)32/h9-12,17-19,21,23,33H,13-16H2,1-8H3,(H,30,35)(H,31,38)(H,36,37)/t18?,19?,21?,23-/m0/s1.
What are the key properties of 4-hydroxy-7,7-dimethyl-9-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-2-propan-2-ylnonanoic acid?
4-hydroxy-7,7-dimethyl-9-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-2-propan-2-ylnonanoic acid has a molecular weight of 563.69 g/mol, XLogP of 3.33, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7,7-dimethyl-9-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-2-propan-2-ylnonanoic acid is sourced from PubChem (CID 67626457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).