[(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] (2S)-2,4-dibenzyl-5-oxo-5-[(3-oxo-3-phenylmethoxypropyl)amino]pentanoate

C41H49NO11 — CID 57047290

IUPAC[(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] (2S)-2,4-dibenzyl-5-oxo-5-[(3-oxo-3-phenylmethoxypropyl)amino]pentanoate
SMILESCC1(C)OC[C@H]([C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@]2(O)OC(=O)[C@H](Cc2ccccc2)CC(Cc2ccccc2)C(=O)NCCC(=O)OCc2ccccc2)O1
InChIInChI=1S/C41H49NO11/c1-39(2)48-26-32(50-39)34-41(46,35-38(49-34)53-40(3,4)51-35)52-37(45)31(23-28-16-10-6-11-17-28)24-30(22-27-14-8-5-9-15-27)36(44)42-21-20-33(43)47-25-29-18-12-7-13-19-29/h5-19,30-32,34-35,38,46H,20-26H2,1-4H3,(H,42,44)/t30?,31-,32-,34-,35+,38+,41+/m1/s1
InChIKeyPMLZYSMLUVPSGI-KEMOXCBTSA-N
MW731.84 g/mol
LogP4.60
Rot. Bonds15

About [(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] (2S)-2,4-dibenzyl-5-oxo-5-[(3-oxo-3-phenylmethoxypropyl)amino]pentanoate

[(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] (2S)-2,4-dibenzyl-5-oxo-5-[(3-oxo-3-phenylmethoxypropyl)amino]pentanoate (PubChem CID 57047290) has the molecular formula C41H49NO11 and a molecular weight of 731.84 g/mol. Its IUPAC name is [(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] (2S)-2,4-dibenzyl-5-oxo-5-[(3-oxo-3-phenylmethoxypropyl)amino]pentanoate.

Molecular Properties

Compound Name[(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] (2S)-2,4-dibenzyl-5-oxo-5-[(3-oxo-3-phenylmethoxypropyl)amino]pentanoate
PubChem CID57047290
Molecular FormulaC41H49NO11
Molecular Weight731.84 g/mol
Exact Mass731.33
IUPAC Name[(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] (2S)-2,4-dibenzyl-5-oxo-5-[(3-oxo-3-phenylmethoxypropyl)amino]pentanoate
SMILESCC1(C)OC[C@H]([C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@]2(O)OC(=O)[C@H](Cc2ccccc2)CC(Cc2ccccc2)C(=O)NCCC(=O)OCc2ccccc2)O1
InChIInChI=1S/C41H49NO11/c1-39(2)48-26-32(50-39)34-41(46,35-38(49-34)53-40(3,4)51-35)52-37(45)31(23-28-16-10-6-11-17-28)24-30(22-27-14-8-5-9-15-27)36(44)42-21-20-33(43)47-25-29-18-12-7-13-19-29/h5-19,30-32,34-35,38,46H,20-26H2,1-4H3,(H,42,44)/t30?,31-,32-,34-,35+,38+,41+/m1/s1
InChIKeyPMLZYSMLUVPSGI-KEMOXCBTSA-N
XLogP4.60
TPSA148.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.84
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] (2S)-2,4-dibenzyl-5-oxo-5-[(3-oxo-3-phenylmethoxypropyl)amino]pentanoate with MolForge

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Related Compounds

methyl 2-[[(2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetyl]amino]acetate
CID 10698536
(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-(1,3-dioxolan-2-ylmethyl)-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 101027808
benzyl 3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate;hydrochloride
CID 69462227
[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] 5-methylhex-2-enoate
CID 67773248
ethyl (2R)-2,4-dibenzyl-5-oxo-5-[[3-oxo-3-(pyridin-3-ylmethoxy)propyl]amino]pentanoate
CID 57083235
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 162941220
[(3aS,5S,6S,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 162941219
benzyl 3,3-dimethyl-2,4-dioxabicyclo[4.2.0]octane-7-carboxylate
CID 170055279
[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 163073134
[(3aS,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 25425999
9H-fluoren-9-ylmethyl N-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]carbamate
CID 67617703
trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 101253241

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] (2S)-2,4-dibenzyl-5-oxo-5-[(3-oxo-3-phenylmethoxypropyl)amino]pentanoate?
The IUPAC name of [(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] (2S)-2,4-dibenzyl-5-oxo-5-[(3-oxo-3-phenylmethoxypropyl)amino]pentanoate (CID 57047290) is [(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] (2S)-2,4-dibenzyl-5-oxo-5-[(3-oxo-3-phenylmethoxypropyl)amino]pentanoate.
What is the SMILES notation for [(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] (2S)-2,4-dibenzyl-5-oxo-5-[(3-oxo-3-phenylmethoxypropyl)amino]pentanoate?
The canonical SMILES for [(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] (2S)-2,4-dibenzyl-5-oxo-5-[(3-oxo-3-phenylmethoxypropyl)amino]pentanoate is CC1(C)OC[C@H]([C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@]2(O)OC(=O)[C@H](Cc2ccccc2)CC(Cc2ccccc2)C(=O)NCCC(=O)OCc2ccccc2)O1.
What is the InChIKey of [(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] (2S)-2,4-dibenzyl-5-oxo-5-[(3-oxo-3-phenylmethoxypropyl)amino]pentanoate?
The InChIKey is PMLZYSMLUVPSGI-KEMOXCBTSA-N. The full InChI is InChI=1S/C41H49NO11/c1-39(2)48-26-32(50-39)34-41(46,35-38(49-34)53-40(3,4)51-35)52-37(45)31(23-28-16-10-6-11-17-28)24-30(22-27-14-8-5-9-15-27)36(44)42-21-20-33(43)47-25-29-18-12-7-13-19-29/h5-19,30-32,34-35,38,46H,20-26H2,1-4H3,(H,42,44)/t30?,31-,32-,34-,35+,38+,41+/m1/s1.
What are the key properties of [(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] (2S)-2,4-dibenzyl-5-oxo-5-[(3-oxo-3-phenylmethoxypropyl)amino]pentanoate?
[(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] (2S)-2,4-dibenzyl-5-oxo-5-[(3-oxo-3-phenylmethoxypropyl)amino]pentanoate has a molecular weight of 731.84 g/mol, XLogP of 4.60, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] (2S)-2,4-dibenzyl-5-oxo-5-[(3-oxo-3-phenylmethoxypropyl)amino]pentanoate is sourced from PubChem (CID 57047290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).