benzyl N-[2-[3-methyl-4-[[5-propan-2-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethyl]carbamate

C30H39N3O8 — CID 151073231

About benzyl N-[2-[3-methyl-4-[[5-propan-2-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethyl]carbamate

benzyl N-[2-[3-methyl-4-[[5-propan-2-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethyl]carbamate (PubChem CID 151073231) has the molecular formula C30H39N3O8 and a molecular weight of 569.66 g/mol. Its IUPAC name is benzyl N-[2-[3-methyl-4-[[5-propan-2-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[3-methyl-4-[[5-propan-2-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethyl]carbamate
• PubChem CID: 151073231
• Molecular Formula: C30H39N3O8
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.27
• IUPAC Name: benzyl N-[2-[3-methyl-4-[[5-propan-2-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethyl]carbamate
• SMILES: Cc1cc(CCNC(=O)OCc2ccccc2)ccc1Cc1c(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C
• InChI: InChI=1S/C30H39N3O8/c1-17(2)24-22(28(33-32-24)41-29-27(37)26(36)25(35)23(15-34)40-29)14-21-10-9-19(13-18(21)3)11-12-31-30(38)39-16-20-7-5-4-6-8-20/h4-10,13,17,23,25-27,29,34-37H,11-12,14-16H2,1-3H3,(H,31,38)(H,32,33)/t23-,25-,26+,27-,29?/m1/s1
• InChIKey: MIOKQPUSCMWVCK-CZPMBEKQSA-N
• XLogP: 2.08
• TPSA: 166.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[3-methyl-4-[[5-propan-2-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethyl]carbamate?

The IUPAC name of benzyl N-[2-[3-methyl-4-[[5-propan-2-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethyl]carbamate (CID 151073231) is benzyl N-[2-[3-methyl-4-[[5-propan-2-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethyl]carbamate.

What is the SMILES notation for benzyl N-[2-[3-methyl-4-[[5-propan-2-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethyl]carbamate?

The canonical SMILES for benzyl N-[2-[3-methyl-4-[[5-propan-2-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethyl]carbamate is Cc1cc(CCNC(=O)OCc2ccccc2)ccc1Cc1c(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C.

What is the InChIKey of benzyl N-[2-[3-methyl-4-[[5-propan-2-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethyl]carbamate?

The InChIKey is MIOKQPUSCMWVCK-CZPMBEKQSA-N. The full InChI is InChI=1S/C30H39N3O8/c1-17(2)24-22(28(33-32-24)41-29-27(37)26(36)25(35)23(15-34)40-29)14-21-10-9-19(13-18(21)3)11-12-31-30(38)39-16-20-7-5-4-6-8-20/h4-10,13,17,23,25-27,29,34-37H,11-12,14-16H2,1-3H3,(H,31,38)(H,32,33)/t23-,25-,26+,27-,29?/m1/s1.

What are the key properties of benzyl N-[2-[3-methyl-4-[[5-propan-2-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethyl]carbamate?

benzyl N-[2-[3-methyl-4-[[5-propan-2-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethyl]carbamate has a molecular weight of 569.66 g/mol, XLogP of 2.08, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[3-methyl-4-[[5-propan-2-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 151073231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).