benzyl N-[(1R,2S,4S)-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-hydroxycyclohexyl]carbamate

C38H51N5O15 — CID 126541678

About benzyl N-[(1R,2S,4S)-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-hydroxycyclohexyl]carbamate

benzyl N-[(1R,2S,4S)-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-hydroxycyclohexyl]carbamate (PubChem CID 126541678) has the molecular formula C38H51N5O15 and a molecular weight of 817.85 g/mol. Its IUPAC name is benzyl N-[(1R,2S,4S)-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-hydroxycyclohexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(1R,2S,4S)-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-hydroxycyclohexyl]carbamate
• PubChem CID: 126541678
• Molecular Formula: C38H51N5O15
• Molecular Weight: 817.85 g/mol
• Exact Mass: 817.34
• IUPAC Name: benzyl N-[(1R,2S,4S)-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-hydroxycyclohexyl]carbamate
• SMILES: CN1C(=O)OC2C3O[C@H](O[C@H]4C[C@H](O)[C@H](NC(=O)OCc5ccccc5)CC4N)[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/C38H51N5O15/c1-43-28-32(57-38(43)50)31-25(54-34(28)58-35-30(47)29(46)27(40)26(15-44)55-35)13-22(42-37(49)52-17-19-10-6-3-7-11-19)33(56-31)53-24-14-23(45)21(12-20(24)39)41-36(48)51-16-18-8-4-2-5-9-18/h2-11,20-35,44-47H,12-17,39-40H2,1H3,(H,41,48)(H,42,49)/t20?,21-,22+,23+,24+,25+,26?,27-,28?,29+,30?,31?,32?,33+,34?,35-/m1/s1
• InChIKey: NMTCXGKICQCZBX-CZVYPVGVSA-N
• XLogP: -1.11
• TPSA: 285.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.85
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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,2S,4S)-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-hydroxycyclohexyl]carbamate?

The IUPAC name of benzyl N-[(1R,2S,4S)-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-hydroxycyclohexyl]carbamate (CID 126541678) is benzyl N-[(1R,2S,4S)-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-hydroxycyclohexyl]carbamate.

What is the SMILES notation for benzyl N-[(1R,2S,4S)-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-hydroxycyclohexyl]carbamate?

The canonical SMILES for benzyl N-[(1R,2S,4S)-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-hydroxycyclohexyl]carbamate is CN1C(=O)OC2C3O[C@H](O[C@H]4C[C@H](O)[C@H](NC(=O)OCc5ccccc5)CC4N)[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,2S,4S)-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-hydroxycyclohexyl]carbamate?

The InChIKey is NMTCXGKICQCZBX-CZVYPVGVSA-N. The full InChI is InChI=1S/C38H51N5O15/c1-43-28-32(57-38(43)50)31-25(54-34(28)58-35-30(47)29(46)27(40)26(15-44)55-35)13-22(42-37(49)52-17-19-10-6-3-7-11-19)33(56-31)53-24-14-23(45)21(12-20(24)39)41-36(48)51-16-18-8-4-2-5-9-18/h2-11,20-35,44-47H,12-17,39-40H2,1H3,(H,41,48)(H,42,49)/t20?,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,2S,4S)-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-hydroxycyclohexyl]carbamate?

benzyl N-[(1R,2S,4S)-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-hydroxycyclohexyl]carbamate has a molecular weight of 817.85 g/mol, XLogP of -1.11, 11 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1R,2S,4S)-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-hydroxycyclohexyl]carbamate is sourced from PubChem (CID 126541678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).