methyl (2S,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-7-methyl-3-oxo-2-propan-2-yloctanoate

C34H50N2O5 — CID 11124616

IUPACmethyl (2S,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-7-methyl-3-oxo-2-propan-2-yloctanoate
SMILESCOC(=O)[C@H](C(=O)[C@@H](OC(=O)N(C(C)C)C(C)C)[C@H](CC(C)C)N(Cc1ccccc1)Cc1ccccc1)C(C)C
InChIInChI=1S/C34H50N2O5/c1-23(2)20-29(35(21-27-16-12-10-13-17-27)22-28-18-14-11-15-19-28)32(31(37)30(24(3)4)33(38)40-9)41-34(39)36(25(5)6)26(7)8/h10-19,23-26,29-30,32H,20-22H2,1-9H3/t29-,30-,32-/m0/s1
InChIKeyPAHXJWCUNNKUHF-GCRSFRQPSA-N
MW566.78 g/mol
LogP6.74
Rot. Bonds15

About methyl (2S,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-7-methyl-3-oxo-2-propan-2-yloctanoate

methyl (2S,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-7-methyl-3-oxo-2-propan-2-yloctanoate (PubChem CID 11124616) has the molecular formula C34H50N2O5 and a molecular weight of 566.78 g/mol. Its IUPAC name is methyl (2S,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-7-methyl-3-oxo-2-propan-2-yloctanoate.

Molecular Properties

Compound Namemethyl (2S,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-7-methyl-3-oxo-2-propan-2-yloctanoate
PubChem CID11124616
Molecular FormulaC34H50N2O5
Molecular Weight566.78 g/mol
Exact Mass566.37
IUPAC Namemethyl (2S,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-7-methyl-3-oxo-2-propan-2-yloctanoate
SMILESCOC(=O)[C@H](C(=O)[C@@H](OC(=O)N(C(C)C)C(C)C)[C@H](CC(C)C)N(Cc1ccccc1)Cc1ccccc1)C(C)C
InChIInChI=1S/C34H50N2O5/c1-23(2)20-29(35(21-27-16-12-10-13-17-27)22-28-18-14-11-15-19-28)32(31(37)30(24(3)4)33(38)40-9)41-34(39)36(25(5)6)26(7)8/h10-19,23-26,29-30,32H,20-22H2,1-9H3/t29-,30-,32-/m0/s1
InChIKeyPAHXJWCUNNKUHF-GCRSFRQPSA-N
XLogP6.74
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.78
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-O-ethyl 1-O-methyl (2S,3R,5S)-4-oxo-3,5-diphenylpyrrolidine-1,2-dicarboxylate
CID 134866545
3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylpropyl)oxolane-2,4-dione
CID 11176137
methyl (6R)-1,6-dibenzyl-2,4-dioxo3-piperidine carboxylate
CID 54410746
3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione
CID 90865904
3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-phenylethyl)oxolane-2,4-dione
CID 91420211
tert-butyl N-benzyl-N-[(1S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]butyl]carbamate
CID 10737312
tert-butyl N-benzyl-N-[(1S)-3-methyl-1-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]butyl]carbamate
CID 10740590
methyl (4S,5S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxy-7-methyloctanoate
CID 10786755
methyl (2S,3R,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-3-hydroxy-7-methyl-2-propan-2-yloctanoate
CID 10984646
tert-butyl N-benzyl-N-[(1S)-1-[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
CID 11005414
methyl (2R,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-7-methyl-3-oxo-2-propan-2-yloctanoate
CID 11017217
tert-butyl N-benzyl-N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
CID 11133027

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-7-methyl-3-oxo-2-propan-2-yloctanoate?
The IUPAC name of methyl (2S,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-7-methyl-3-oxo-2-propan-2-yloctanoate (CID 11124616) is methyl (2S,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-7-methyl-3-oxo-2-propan-2-yloctanoate.
What is the SMILES notation for methyl (2S,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-7-methyl-3-oxo-2-propan-2-yloctanoate?
The canonical SMILES for methyl (2S,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-7-methyl-3-oxo-2-propan-2-yloctanoate is COC(=O)[C@H](C(=O)[C@@H](OC(=O)N(C(C)C)C(C)C)[C@H](CC(C)C)N(Cc1ccccc1)Cc1ccccc1)C(C)C.
What is the InChIKey of methyl (2S,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-7-methyl-3-oxo-2-propan-2-yloctanoate?
The InChIKey is PAHXJWCUNNKUHF-GCRSFRQPSA-N. The full InChI is InChI=1S/C34H50N2O5/c1-23(2)20-29(35(21-27-16-12-10-13-17-27)22-28-18-14-11-15-19-28)32(31(37)30(24(3)4)33(38)40-9)41-34(39)36(25(5)6)26(7)8/h10-19,23-26,29-30,32H,20-22H2,1-9H3/t29-,30-,32-/m0/s1.
What are the key properties of methyl (2S,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-7-methyl-3-oxo-2-propan-2-yloctanoate?
methyl (2S,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-7-methyl-3-oxo-2-propan-2-yloctanoate has a molecular weight of 566.78 g/mol, XLogP of 6.74, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-7-methyl-3-oxo-2-propan-2-yloctanoate is sourced from PubChem (CID 11124616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).