benzyl N-[(1R,2R,4R)-5-amino-4-[[(9S,11S,12S)-7-[(2R,4S,5S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methyl-4-oxo-11-(phenylmethoxycarbonylamino)-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,3-dihydroxycyclohexyl]carbamate

C38H51N5O16 — CID 126541535

About benzyl N-[(1R,2R,4R)-5-amino-4-[[(9S,11S,12S)-7-[(2R,4S,5S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methyl-4-oxo-11-(phenylmethoxycarbonylamino)-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,3-dihydroxycyclohexyl]carbamate

benzyl N-[(1R,2R,4R)-5-amino-4-[[(9S,11S,12S)-7-[(2R,4S,5S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methyl-4-oxo-11-(phenylmethoxycarbonylamino)-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,3-dihydroxycyclohexyl]carbamate (PubChem CID 126541535) has the molecular formula C38H51N5O16 and a molecular weight of 833.84 g/mol. Its IUPAC name is benzyl N-[(1R,2R,4R)-5-amino-4-[[(9S,11S,12S)-7-[(2R,4S,5S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methyl-4-oxo-11-(phenylmethoxycarbonylamino)-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,3-dihydroxycyclohexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(1R,2R,4R)-5-amino-4-[[(9S,11S,12S)-7-[(2R,4S,5S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methyl-4-oxo-11-(phenylmethoxycarbonylamino)-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,3-dihydroxycyclohexyl]carbamate
• PubChem CID: 126541535
• Molecular Formula: C38H51N5O16
• Molecular Weight: 833.84 g/mol
• Exact Mass: 833.33
• IUPAC Name: benzyl N-[(1R,2R,4R)-5-amino-4-[[(9S,11S,12S)-7-[(2R,4S,5S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methyl-4-oxo-11-(phenylmethoxycarbonylamino)-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,3-dihydroxycyclohexyl]carbamate
• SMILES: CN1C(=O)OC2C3O[C@H](O[C@@H]4C(N)C[C@@H](NC(=O)OCc5ccccc5)[C@@H](O)C4O)[C@@H](NC(=O)OCc4ccccc4)C[C@@H]3OC(O[C@H]3OC(CO)[C@@H](N)[C@H](O)C3O)C21
• InChI: InChI=1S/C38H51N5O16/c1-43-25-32(58-38(43)51)31-22(54-34(25)59-35-29(48)27(46)24(40)23(14-44)55-35)13-21(42-37(50)53-16-18-10-6-3-7-11-18)33(57-31)56-30-19(39)12-20(26(45)28(30)47)41-36(49)52-15-17-8-4-2-5-9-17/h2-11,19-35,44-48H,12-16,39-40H2,1H3,(H,41,49)(H,42,50)/t19?,20-,21+,22+,23?,24-,25?,26-,27+,28?,29?,30-,31?,32?,33+,34?,35-/m1/s1
• InChIKey: UBBILRYZOSSFAN-NZKOVQCFSA-N
• XLogP: -2.14
• TPSA: 305.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.84
LogP ≤ 5	-2.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2R,4R)-5-amino-4-[[(9S,11S,12S)-7-[(2R,4S,5S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methyl-4-oxo-11-(phenylmethoxycarbonylamino)-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,3-dihydroxycyclohexyl]carbamate?

The IUPAC name of benzyl N-[(1R,2R,4R)-5-amino-4-[[(9S,11S,12S)-7-[(2R,4S,5S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methyl-4-oxo-11-(phenylmethoxycarbonylamino)-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,3-dihydroxycyclohexyl]carbamate (CID 126541535) is benzyl N-[(1R,2R,4R)-5-amino-4-[[(9S,11S,12S)-7-[(2R,4S,5S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methyl-4-oxo-11-(phenylmethoxycarbonylamino)-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,3-dihydroxycyclohexyl]carbamate.

What is the SMILES notation for benzyl N-[(1R,2R,4R)-5-amino-4-[[(9S,11S,12S)-7-[(2R,4S,5S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methyl-4-oxo-11-(phenylmethoxycarbonylamino)-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,3-dihydroxycyclohexyl]carbamate?

The canonical SMILES for benzyl N-[(1R,2R,4R)-5-amino-4-[[(9S,11S,12S)-7-[(2R,4S,5S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methyl-4-oxo-11-(phenylmethoxycarbonylamino)-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,3-dihydroxycyclohexyl]carbamate is CN1C(=O)OC2C3O[C@H](O[C@@H]4C(N)C[C@@H](NC(=O)OCc5ccccc5)[C@@H](O)C4O)[C@@H](NC(=O)OCc4ccccc4)C[C@@H]3OC(O[C@H]3OC(CO)[C@@H](N)[C@H](O)C3O)C21.

What is the InChIKey of benzyl N-[(1R,2R,4R)-5-amino-4-[[(9S,11S,12S)-7-[(2R,4S,5S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methyl-4-oxo-11-(phenylmethoxycarbonylamino)-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,3-dihydroxycyclohexyl]carbamate?

The InChIKey is UBBILRYZOSSFAN-NZKOVQCFSA-N. The full InChI is InChI=1S/C38H51N5O16/c1-43-25-32(58-38(43)51)31-22(54-34(25)59-35-29(48)27(46)24(40)23(14-44)55-35)13-21(42-37(50)53-16-18-10-6-3-7-11-18)33(57-31)56-30-19(39)12-20(26(45)28(30)47)41-36(49)52-15-17-8-4-2-5-9-17/h2-11,19-35,44-48H,12-16,39-40H2,1H3,(H,41,49)(H,42,50)/t19?,20-,21+,22+,23?,24-,25?,26-,27+,28?,29?,30-,31?,32?,33+,34?,35-/m1/s1.

What are the key properties of benzyl N-[(1R,2R,4R)-5-amino-4-[[(9S,11S,12S)-7-[(2R,4S,5S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methyl-4-oxo-11-(phenylmethoxycarbonylamino)-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,3-dihydroxycyclohexyl]carbamate?

benzyl N-[(1R,2R,4R)-5-amino-4-[[(9S,11S,12S)-7-[(2R,4S,5S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methyl-4-oxo-11-(phenylmethoxycarbonylamino)-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,3-dihydroxycyclohexyl]carbamate has a molecular weight of 833.84 g/mol, XLogP of -2.14, 11 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1R,2R,4R)-5-amino-4-[[(9S,11S,12S)-7-[(2R,4S,5S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methyl-4-oxo-11-(phenylmethoxycarbonylamino)-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2,3-dihydroxycyclohexyl]carbamate is sourced from PubChem (CID 126541535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).