methyl 7-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]-2,5-bis(phenylmethoxycarbonylamino)heptanoate

C33H42N2O12 — CID 10532359

IUPACmethyl 7-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]-2,5-bis(phenylmethoxycarbonylamino)heptanoate
SMILESCOC(=O)C(CCC(CC[C@H]1O[C@@H](OC)[C@H](OC(C)=O)[C@@H]1OC(C)=O)NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C33H42N2O12/c1-21(36)45-28-27(47-31(42-4)29(28)46-22(2)37)18-16-25(34-32(39)43-19-23-11-7-5-8-12-23)15-17-26(30(38)41-3)35-33(40)44-20-24-13-9-6-10-14-24/h5-14,25-29,31H,15-20H2,1-4H3,(H,34,39)(H,35,40)/t25?,26?,27-,28-,29-,31-/m1/s1
InChIKeyVOSZEVJFKXRUKP-DKDPUVGGSA-N
MW658.70 g/mol
LogP3.54
Rot. Bonds16

About methyl 7-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]-2,5-bis(phenylmethoxycarbonylamino)heptanoate

methyl 7-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]-2,5-bis(phenylmethoxycarbonylamino)heptanoate (PubChem CID 10532359) has the molecular formula C33H42N2O12 and a molecular weight of 658.70 g/mol. Its IUPAC name is methyl 7-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]-2,5-bis(phenylmethoxycarbonylamino)heptanoate.

Molecular Properties

Compound Namemethyl 7-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]-2,5-bis(phenylmethoxycarbonylamino)heptanoate
PubChem CID10532359
Molecular FormulaC33H42N2O12
Molecular Weight658.70 g/mol
Exact Mass658.27
IUPAC Namemethyl 7-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]-2,5-bis(phenylmethoxycarbonylamino)heptanoate
SMILESCOC(=O)C(CCC(CC[C@H]1O[C@@H](OC)[C@H](OC(C)=O)[C@@H]1OC(C)=O)NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C33H42N2O12/c1-21(36)45-28-27(47-31(42-4)29(28)46-22(2)37)18-16-25(34-32(39)43-19-23-11-7-5-8-12-23)15-17-26(30(38)41-3)35-33(40)44-20-24-13-9-6-10-14-24/h5-14,25-29,31H,15-20H2,1-4H3,(H,34,39)(H,35,40)/t25?,26?,27-,28-,29-,31-/m1/s1
InChIKeyVOSZEVJFKXRUKP-DKDPUVGGSA-N
XLogP3.54
TPSA174.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.70
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 7-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]-2,5-bis(phenylmethoxycarbonylamino)heptanoate with MolForge

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Related Compounds

methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate
CID 101094694
methyl 2-(phenylmethoxycarbonylamino)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
CID 102008751
methyl (2S,5S)-7-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-carbamoyl-2-(phenylmethoxycarbonylamino)heptanoate
CID 10673229
[(2R,3S,4R,5R,6S)-4-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl] acetate
CID 56630007
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-methoxy-5-phenylmethoxycarbonyloxy-6-(phenylmethoxycarbonyloxymethyl)oxan-4-yl] acetate
CID 102239275
methyl (2S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoate
CID 102416474
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 13474538
methyl (2S)-5-oxo-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 15382400
methyl 5-hydroxy-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 166446758
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 89131387
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]-2,5-bis(phenylmethoxycarbonylamino)heptanoate?
The IUPAC name of methyl 7-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]-2,5-bis(phenylmethoxycarbonylamino)heptanoate (CID 10532359) is methyl 7-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]-2,5-bis(phenylmethoxycarbonylamino)heptanoate.
What is the SMILES notation for methyl 7-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]-2,5-bis(phenylmethoxycarbonylamino)heptanoate?
The canonical SMILES for methyl 7-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]-2,5-bis(phenylmethoxycarbonylamino)heptanoate is COC(=O)C(CCC(CC[C@H]1O[C@@H](OC)[C@H](OC(C)=O)[C@@H]1OC(C)=O)NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 7-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]-2,5-bis(phenylmethoxycarbonylamino)heptanoate?
The InChIKey is VOSZEVJFKXRUKP-DKDPUVGGSA-N. The full InChI is InChI=1S/C33H42N2O12/c1-21(36)45-28-27(47-31(42-4)29(28)46-22(2)37)18-16-25(34-32(39)43-19-23-11-7-5-8-12-23)15-17-26(30(38)41-3)35-33(40)44-20-24-13-9-6-10-14-24/h5-14,25-29,31H,15-20H2,1-4H3,(H,34,39)(H,35,40)/t25?,26?,27-,28-,29-,31-/m1/s1.
What are the key properties of methyl 7-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]-2,5-bis(phenylmethoxycarbonylamino)heptanoate?
methyl 7-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]-2,5-bis(phenylmethoxycarbonylamino)heptanoate has a molecular weight of 658.70 g/mol, XLogP of 3.54, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]-2,5-bis(phenylmethoxycarbonylamino)heptanoate is sourced from PubChem (CID 10532359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).