benzyl N-[(2S)-4-[(3aR,5S,6S)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-oxo-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S)-4-[(2S,3R,5R)-4-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate

C50H60N2O14 — CID 158289848

About benzyl N-[(2S)-4-[(3aR,5S,6S)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-oxo-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S)-4-[(2S,3R,5R)-4-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate

benzyl N-[(2S)-4-[(3aR,5S,6S)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-oxo-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S)-4-[(2S,3R,5R)-4-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 158289848) has the molecular formula C50H60N2O14 and a molecular weight of 913.03 g/mol. Its IUPAC name is benzyl N-[(2S)-4-[(3aR,5S,6S)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-oxo-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S)-4-[(2S,3R,5R)-4-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-4-[(3aR,5S,6S)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-oxo-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S)-4-[(2S,3R,5R)-4-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate
• PubChem CID: 158289848
• Molecular Formula: C50H60N2O14
• Molecular Weight: 913.03 g/mol
• Exact Mass: 912.40
• IUPAC Name: benzyl N-[(2S)-4-[(3aR,5S,6S)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-oxo-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S)-4-[(2S,3R,5R)-4-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate
• SMILES: CC1(C)OC2[C@H](O[C@H](CO)[C@@H]2CC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)O1.CO[C@@H]1O[C@H](CO)[C@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C1O
• InChI: InChI=1S/C26H31NO7.C24H29NO7/c1-26(2)33-23-19(22(15-28)32-24(23)34-26)14-21(29)20(13-17-9-5-3-6-10-17)27-25(30)31-16-18-11-7-4-8-12-18;1-30-23-22(28)18(21(14-26)32-23)13-20(27)19(12-16-8-4-2-5-9-16)25-24(29)31-15-17-10-6-3-7-11-17/h3-12,19-20,22-24,28H,13-16H2,1-2H3,(H,27,30);2-11,18-19,21-23,26,28H,12-15H2,1H3,(H,25,29)/t19-,20-,22+,23?,24+;18-,19-,21+,22?,23+/m00/s1
• InChIKey: GLFKKODDVRARKI-HBABSXGPSA-N
• XLogP: 4.79
• TPSA: 217.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.03
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-[(3aR,5S,6S)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-oxo-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S)-4-[(2S,3R,5R)-4-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-4-[(3aR,5S,6S)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-oxo-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S)-4-[(2S,3R,5R)-4-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate (CID 158289848) is benzyl N-[(2S)-4-[(3aR,5S,6S)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-oxo-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S)-4-[(2S,3R,5R)-4-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-4-[(3aR,5S,6S)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-oxo-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S)-4-[(2S,3R,5R)-4-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-4-[(3aR,5S,6S)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-oxo-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S)-4-[(2S,3R,5R)-4-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate is CC1(C)OC2[C@H](O[C@H](CO)[C@@H]2CC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)O1.CO[C@@H]1O[C@H](CO)[C@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C1O.

What is the InChIKey of benzyl N-[(2S)-4-[(3aR,5S,6S)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-oxo-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S)-4-[(2S,3R,5R)-4-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate?

The InChIKey is GLFKKODDVRARKI-HBABSXGPSA-N. The full InChI is InChI=1S/C26H31NO7.C24H29NO7/c1-26(2)33-23-19(22(15-28)32-24(23)34-26)14-21(29)20(13-17-9-5-3-6-10-17)27-25(30)31-16-18-11-7-4-8-12-18;1-30-23-22(28)18(21(14-26)32-23)13-20(27)19(12-16-8-4-2-5-9-16)25-24(29)31-15-17-10-6-3-7-11-17/h3-12,19-20,22-24,28H,13-16H2,1-2H3,(H,27,30);2-11,18-19,21-23,26,28H,12-15H2,1H3,(H,25,29)/t19-,20-,22+,23?,24+;18-,19-,21+,22?,23+/m00/s1.

What are the key properties of benzyl N-[(2S)-4-[(3aR,5S,6S)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-oxo-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S)-4-[(2S,3R,5R)-4-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate?

benzyl N-[(2S)-4-[(3aR,5S,6S)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-oxo-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S)-4-[(2S,3R,5R)-4-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 913.03 g/mol, XLogP of 4.79, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-4-[(3aR,5S,6S)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-oxo-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S)-4-[(2S,3R,5R)-4-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 158289848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).