benzyl (3R,5R,6S)-3-[(4S)-5-methoxy-5-oxo-4-[3-[(4S)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]propanoylamino]pentyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate

C44H45N3O11 — CID 10033248

IUPACbenzyl (3R,5R,6S)-3-[(4S)-5-methoxy-5-oxo-4-[3-[(4S)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]propanoylamino]pentyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
SMILESCOC(=O)[C@H](CCC[C@@H]1C(=O)O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1C(=O)OCc1ccccc1)NC(=O)CC[C@H]1C(=O)OCN1C(=O)OCc1ccccc1
InChIInChI=1S/C44H45N3O11/c1-54-40(49)34(45-37(48)26-25-35-41(50)57-29-46(35)43(52)55-27-30-15-6-2-7-16-30)23-14-24-36-42(51)58-39(33-21-12-5-13-22-33)38(32-19-10-4-11-20-32)47(36)44(53)56-28-31-17-8-3-9-18-31/h2-13,15-22,34-36,38-39H,14,23-29H2,1H3,(H,45,48)/t34-,35-,36+,38+,39-/m0/s1
InChIKeyKSBYSGBVTZEFNN-NHTZPITLSA-N
MW791.85 g/mol
LogP6.16
Rot. Bonds15

About benzyl (3R,5R,6S)-3-[(4S)-5-methoxy-5-oxo-4-[3-[(4S)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]propanoylamino]pentyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate

benzyl (3R,5R,6S)-3-[(4S)-5-methoxy-5-oxo-4-[3-[(4S)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]propanoylamino]pentyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate (PubChem CID 10033248) has the molecular formula C44H45N3O11 and a molecular weight of 791.85 g/mol. Its IUPAC name is benzyl (3R,5R,6S)-3-[(4S)-5-methoxy-5-oxo-4-[3-[(4S)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]propanoylamino]pentyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,5R,6S)-3-[(4S)-5-methoxy-5-oxo-4-[3-[(4S)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]propanoylamino]pentyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
PubChem CID10033248
Molecular FormulaC44H45N3O11
Molecular Weight791.85 g/mol
Exact Mass791.31
IUPAC Namebenzyl (3R,5R,6S)-3-[(4S)-5-methoxy-5-oxo-4-[3-[(4S)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]propanoylamino]pentyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
SMILESCOC(=O)[C@H](CCC[C@@H]1C(=O)O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1C(=O)OCc1ccccc1)NC(=O)CC[C@H]1C(=O)OCN1C(=O)OCc1ccccc1
InChIInChI=1S/C44H45N3O11/c1-54-40(49)34(45-37(48)26-25-35-41(50)57-29-46(35)43(52)55-27-30-15-6-2-7-16-30)23-14-24-36-42(51)58-39(33-21-12-5-13-22-33)38(32-19-10-4-11-20-32)47(36)44(53)56-28-31-17-8-3-9-18-31/h2-13,15-22,34-36,38-39H,14,23-29H2,1H3,(H,45,48)/t34-,35-,36+,38+,39-/m0/s1
InChIKeyKSBYSGBVTZEFNN-NHTZPITLSA-N
XLogP6.16
TPSA167.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.85
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl (3R,5R,6S)-3-[(4S)-5-methoxy-5-oxo-4-[3-[(4S)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]propanoylamino]pentyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate with MolForge

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Related Compounds

benzyl (4S)-4-(4,4-dimethoxybutyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 10947705
benzyl (3S,5S,6R)-3-(4-iodobutyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 11365118
benzyl 4-(3,3-dimethoxypropyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 59168843
5-[(4R)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]pentanoic acid
CID 139786436
benzyl (3R,5R,6S)-3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 15513782
benzyl 4-(3,3-difluoropropyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 174342570
benzyl (3S,5S,6R)-3-(dimethoxymethyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 11202040
ditert-butyl 2-[[(3S,5S,6R)-2-oxo-5,6-diphenyl-4-phenylmethoxycarbonylmorpholin-3-yl]methyl]propanedioate
CID 10875824
benzyl (4S)-4-[3-(dibenzylamino)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 70149500
benzyl (4S)-4-[5-(1,3-dioxolan-2-yl)-3-oxopentyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 15669878
benzyl (4R)-5-oxo-4-(sulfanylmethyl)-1,3-oxazolidine-3-carboxylate
CID 101064250
benzyl (4S)-4-(bromomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 67707384

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,5R,6S)-3-[(4S)-5-methoxy-5-oxo-4-[3-[(4S)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]propanoylamino]pentyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
The IUPAC name of benzyl (3R,5R,6S)-3-[(4S)-5-methoxy-5-oxo-4-[3-[(4S)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]propanoylamino]pentyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate (CID 10033248) is benzyl (3R,5R,6S)-3-[(4S)-5-methoxy-5-oxo-4-[3-[(4S)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]propanoylamino]pentyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate.
What is the SMILES notation for benzyl (3R,5R,6S)-3-[(4S)-5-methoxy-5-oxo-4-[3-[(4S)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]propanoylamino]pentyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
The canonical SMILES for benzyl (3R,5R,6S)-3-[(4S)-5-methoxy-5-oxo-4-[3-[(4S)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]propanoylamino]pentyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate is COC(=O)[C@H](CCC[C@@H]1C(=O)O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1C(=O)OCc1ccccc1)NC(=O)CC[C@H]1C(=O)OCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3R,5R,6S)-3-[(4S)-5-methoxy-5-oxo-4-[3-[(4S)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]propanoylamino]pentyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
The InChIKey is KSBYSGBVTZEFNN-NHTZPITLSA-N. The full InChI is InChI=1S/C44H45N3O11/c1-54-40(49)34(45-37(48)26-25-35-41(50)57-29-46(35)43(52)55-27-30-15-6-2-7-16-30)23-14-24-36-42(51)58-39(33-21-12-5-13-22-33)38(32-19-10-4-11-20-32)47(36)44(53)56-28-31-17-8-3-9-18-31/h2-13,15-22,34-36,38-39H,14,23-29H2,1H3,(H,45,48)/t34-,35-,36+,38+,39-/m0/s1.
What are the key properties of benzyl (3R,5R,6S)-3-[(4S)-5-methoxy-5-oxo-4-[3-[(4S)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]propanoylamino]pentyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
benzyl (3R,5R,6S)-3-[(4S)-5-methoxy-5-oxo-4-[3-[(4S)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]propanoylamino]pentyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate has a molecular weight of 791.85 g/mol, XLogP of 6.16, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,5R,6S)-3-[(4S)-5-methoxy-5-oxo-4-[3-[(4S)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]propanoylamino]pentyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate is sourced from PubChem (CID 10033248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).