benzyl N-[(2R)-2-[(2S,4R,5S)-2,4-diamino-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate

C36H48F3N5O14 — CID 88580450

About benzyl N-[(2R)-2-[(2S,4R,5S)-2,4-diamino-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate

benzyl N-[(2R)-2-[(2S,4R,5S)-2,4-diamino-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate (PubChem CID 88580450) has the molecular formula C36H48F3N5O14 and a molecular weight of 831.79 g/mol. Its IUPAC name is benzyl N-[(2R)-2-[(2S,4R,5S)-2,4-diamino-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R)-2-[(2S,4R,5S)-2,4-diamino-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate
• PubChem CID: 88580450
• Molecular Formula: C36H48F3N5O14
• Molecular Weight: 831.79 g/mol
• Exact Mass: 831.31
• IUPAC Name: benzyl N-[(2R)-2-[(2S,4R,5S)-2,4-diamino-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate
• SMILES: N[C@@H]1C(O[C@H]2OC(CNC(=O)OCc3ccccc3)CCC2NC(=O)OCc2ccccc2)C(O)[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@H](NC(=O)C(F)(F)F)C2O)[C@H](N)C1O
• InChI: InChI=1S/C36H48F3N5O14/c37-36(38,39)33(50)44-24-25(46)21(14-45)56-32(27(24)48)58-30-23(41)26(47)22(40)29(28(30)49)57-31-20(43-35(52)54-16-18-9-5-2-6-10-18)12-11-19(55-31)13-42-34(51)53-15-17-7-3-1-4-8-17/h1-10,19-32,45-49H,11-16,40-41H2,(H,42,51)(H,43,52)(H,44,50)/t19?,20?,21?,22-,23+,24-,25+,26?,27?,28?,29?,30-,31+,32+/m0/s1
• InChIKey: MFJNFNIOZIYNNY-ZYMMLAFYSA-N
• XLogP: -1.64
• TPSA: 295.87 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.79
LogP ≤ 5	-1.64
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-2-[(2S,4R,5S)-2,4-diamino-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate?

The IUPAC name of benzyl N-[(2R)-2-[(2S,4R,5S)-2,4-diamino-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate (CID 88580450) is benzyl N-[(2R)-2-[(2S,4R,5S)-2,4-diamino-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate.

What is the SMILES notation for benzyl N-[(2R)-2-[(2S,4R,5S)-2,4-diamino-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate?

The canonical SMILES for benzyl N-[(2R)-2-[(2S,4R,5S)-2,4-diamino-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate is N[C@@H]1C(O[C@H]2OC(CNC(=O)OCc3ccccc3)CCC2NC(=O)OCc2ccccc2)C(O)[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@H](NC(=O)C(F)(F)F)C2O)[C@H](N)C1O.

What is the InChIKey of benzyl N-[(2R)-2-[(2S,4R,5S)-2,4-diamino-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate?

The InChIKey is MFJNFNIOZIYNNY-ZYMMLAFYSA-N. The full InChI is InChI=1S/C36H48F3N5O14/c37-36(38,39)33(50)44-24-25(46)21(14-45)56-32(27(24)48)58-30-23(41)26(47)22(40)29(28(30)49)57-31-20(43-35(52)54-16-18-9-5-2-6-10-18)12-11-19(55-31)13-42-34(51)53-15-17-7-3-1-4-8-17/h1-10,19-32,45-49H,11-16,40-41H2,(H,42,51)(H,43,52)(H,44,50)/t19?,20?,21?,22-,23+,24-,25+,26?,27?,28?,29?,30-,31+,32+/m0/s1.

What are the key properties of benzyl N-[(2R)-2-[(2S,4R,5S)-2,4-diamino-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate?

benzyl N-[(2R)-2-[(2S,4R,5S)-2,4-diamino-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate has a molecular weight of 831.79 g/mol, XLogP of -1.64, 13 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R)-2-[(2S,4R,5S)-2,4-diamino-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate is sourced from PubChem (CID 88580450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).