[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C47H56N2O10 — CID 54310583

IUPAC[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H](Cc1ccccc1)[C@H]1OC(C)(C)O[C@@H]1[C@H](Cc1ccccc1)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C47H56N2O10/c1-31(2)39(48-45(52)54-29-35-23-15-9-16-24-35)43(50)56-37(27-33-19-11-7-12-20-33)41-42(59-47(5,6)58-41)38(28-34-21-13-8-14-22-34)57-44(51)40(32(3)4)49-46(53)55-30-36-25-17-10-18-26-36/h7-26,31-32,37-42H,27-30H2,1-6H3,(H,48,52)(H,49,53)/t37-,38-,39-,40-,41+,42+/m0/s1
InChIKeySKOZEVPRXVNIRG-AZOCGYLKSA-N
MW808.97 g/mol
LogP7.72
Rot. Bonds18

About [(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 54310583) has the molecular formula C47H56N2O10 and a molecular weight of 808.97 g/mol. Its IUPAC name is [(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID54310583
Molecular FormulaC47H56N2O10
Molecular Weight808.97 g/mol
Exact Mass808.39
IUPAC Name[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H](Cc1ccccc1)[C@H]1OC(C)(C)O[C@@H]1[C@H](Cc1ccccc1)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C47H56N2O10/c1-31(2)39(48-45(52)54-29-35-23-15-9-16-24-35)43(50)56-37(27-33-19-11-7-12-20-33)41-42(59-47(5,6)58-41)38(28-34-21-13-8-14-22-34)57-44(51)40(32(3)4)49-46(53)55-30-36-25-17-10-18-26-36/h7-26,31-32,37-42H,27-30H2,1-6H3,(H,48,52)(H,49,53)/t37-,38-,39-,40-,41+,42+/m0/s1
InChIKeySKOZEVPRXVNIRG-AZOCGYLKSA-N
XLogP7.72
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.97
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate with MolForge

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Related Compounds

[1-[2,2-dimethyl-5-[1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22864439
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
CID 10992603
2-methylpropoxycarbonyl (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 86648977
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride
CID 129218181
(7-hydroxy-4-methoxy-2,2-dimethyl-6-propan-2-yloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 118203160
(3S)-4-[[(1S)-1-aminoethyl]amino]-2-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 57083743
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3882664

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of [(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 54310583) is [(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for [(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H](Cc1ccccc1)[C@H]1OC(C)(C)O[C@@H]1[C@H](Cc1ccccc1)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of [(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is SKOZEVPRXVNIRG-AZOCGYLKSA-N. The full InChI is InChI=1S/C47H56N2O10/c1-31(2)39(48-45(52)54-29-35-23-15-9-16-24-35)43(50)56-37(27-33-19-11-7-12-20-33)41-42(59-47(5,6)58-41)38(28-34-21-13-8-14-22-34)57-44(51)40(32(3)4)49-46(53)55-30-36-25-17-10-18-26-36/h7-26,31-32,37-42H,27-30H2,1-6H3,(H,48,52)(H,49,53)/t37-,38-,39-,40-,41+,42+/m0/s1.
What are the key properties of [(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 808.97 g/mol, XLogP of 7.72, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 54310583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).