benzyl N-[[(2S,3R,4R,5R,6R)-6-[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-3,5-bis(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-4,5-disulfooxyoxan-2-yl]oxy-6-sulfooxycyclohexyl]oxy-4-sulfooxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-5-(phenylmethoxycarbonylamino)-3,4-disulfooxyoxan-2-yl]methyl]carbamate

C71H82N6O46S7 — CID 73351966

IUPACbenzyl N-[[(2S,3R,4R,5R,6R)-6-[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-3,5-bis(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-4,5-disulfooxyoxan-2-yl]oxy-6-sulfooxycyclohexyl]oxy-4-sulfooxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-5-(phenylmethoxycarbonylamino)-3,4-disulfooxyoxan-2-yl]methyl]carbamate
SMILESO=C(NC[C@@H]1O[C@H](O[C@H]2[C@@H](OS(=O)(=O)O)[C@H](O[C@@H]3[C@@H](OS(=O)(=O)O)[C@H](NC(=O)OCc4ccccc4)C[C@H](NC(=O)OCc4ccccc4)[C@H]3O[C@H]3O[C@H](CNC(=O)OCc4ccccc4)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3NC(=O)OCc3ccccc3)O[C@@H]2COS(=O)(=O)O)[C@H](NC(=O)OCc2ccccc2)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O)OCc1ccccc1
InChIInChI=1S/C71H82N6O46S7/c78-66(105-34-41-19-7-1-8-20-41)72-32-49-57(119-126(90,91)92)59(121-128(96,97)98)52(76-70(82)109-38-45-27-15-5-16-28-45)63(112-49)115-54-47(74-68(80)107-36-43-23-11-3-12-24-43)31-48(75-69(81)108-37-44-25-13-4-14-26-44)55(118-125(87,88)89)61(54)117-65-62(123-130(102,103)104)56(51(114-65)40-111-124(84,85)86)116-64-53(77-71(83)110-39-46-29-17-6-18-30-46)60(122-129(99,100)101)58(120-127(93,94)95)50(113-64)33-73-67(79)106-35-42-21-9-2-10-22-42/h1-30,47-65H,31-40H2,(H,72,78)(H,73,79)(H,74,80)(H,75,81)(H,76,82)(H,77,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H,102,103,104)/t47-,48+,49+,50-,51+,52+,53+,54+,55-,56+,57+,58+,59+,60+,61-,62+,63+,64+,65-/m0/s1
InChIKeyXHWAYATYXZBPMP-GAROYTJXSA-N
MW1979.90 g/mol
LogP1.70
Rot. Bonds41

About benzyl N-[[(2S,3R,4R,5R,6R)-6-[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-3,5-bis(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-4,5-disulfooxyoxan-2-yl]oxy-6-sulfooxycyclohexyl]oxy-4-sulfooxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-5-(phenylmethoxycarbonylamino)-3,4-disulfooxyoxan-2-yl]methyl]carbamate

benzyl N-[[(2S,3R,4R,5R,6R)-6-[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-3,5-bis(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-4,5-disulfooxyoxan-2-yl]oxy-6-sulfooxycyclohexyl]oxy-4-sulfooxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-5-(phenylmethoxycarbonylamino)-3,4-disulfooxyoxan-2-yl]methyl]carbamate (PubChem CID 73351966) has the molecular formula C71H82N6O46S7 and a molecular weight of 1979.90 g/mol. Its IUPAC name is benzyl N-[[(2S,3R,4R,5R,6R)-6-[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-3,5-bis(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-4,5-disulfooxyoxan-2-yl]oxy-6-sulfooxycyclohexyl]oxy-4-sulfooxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-5-(phenylmethoxycarbonylamino)-3,4-disulfooxyoxan-2-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(2S,3R,4R,5R,6R)-6-[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-3,5-bis(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-4,5-disulfooxyoxan-2-yl]oxy-6-sulfooxycyclohexyl]oxy-4-sulfooxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-5-(phenylmethoxycarbonylamino)-3,4-disulfooxyoxan-2-yl]methyl]carbamate
PubChem CID73351966
Molecular FormulaC71H82N6O46S7
Molecular Weight1979.90 g/mol
Exact Mass1978.23
IUPAC Namebenzyl N-[[(2S,3R,4R,5R,6R)-6-[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-3,5-bis(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-4,5-disulfooxyoxan-2-yl]oxy-6-sulfooxycyclohexyl]oxy-4-sulfooxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-5-(phenylmethoxycarbonylamino)-3,4-disulfooxyoxan-2-yl]methyl]carbamate
SMILESO=C(NC[C@@H]1O[C@H](O[C@H]2[C@@H](OS(=O)(=O)O)[C@H](O[C@@H]3[C@@H](OS(=O)(=O)O)[C@H](NC(=O)OCc4ccccc4)C[C@H](NC(=O)OCc4ccccc4)[C@H]3O[C@H]3O[C@H](CNC(=O)OCc4ccccc4)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3NC(=O)OCc3ccccc3)O[C@@H]2COS(=O)(=O)O)[C@H](NC(=O)OCc2ccccc2)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O)OCc1ccccc1
InChIInChI=1S/C71H82N6O46S7/c78-66(105-34-41-19-7-1-8-20-41)72-32-49-57(119-126(90,91)92)59(121-128(96,97)98)52(76-70(82)109-38-45-27-15-5-16-28-45)63(112-49)115-54-47(74-68(80)107-36-43-23-11-3-12-24-43)31-48(75-69(81)108-37-44-25-13-4-14-26-44)55(118-125(87,88)89)61(54)117-65-62(123-130(102,103)104)56(51(114-65)40-111-124(84,85)86)116-64-53(77-71(83)110-39-46-29-17-6-18-30-46)60(122-129(99,100)101)58(120-127(93,94)95)50(113-64)33-73-67(79)106-35-42-21-9-2-10-22-42/h1-30,47-65H,31-40H2,(H,72,78)(H,73,79)(H,74,80)(H,75,81)(H,76,82)(H,77,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H,102,103,104)/t47-,48+,49+,50-,51+,52+,53+,54+,55-,56+,57+,58+,59+,60+,61-,62+,63+,64+,65-/m0/s1
InChIKeyXHWAYATYXZBPMP-GAROYTJXSA-N
XLogP1.70
TPSA730.56 Ų
H-Bond Donors13
H-Bond Acceptors39
Rotatable Bonds41
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001979.90
LogP ≤ 51.70
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze benzyl N-[[(2S,3R,4R,5R,6R)-6-[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-3,5-bis(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-4,5-disulfooxyoxan-2-yl]oxy-6-sulfooxycyclohexyl]oxy-4-sulfooxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-5-(phenylmethoxycarbonylamino)-3,4-disulfooxyoxan-2-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(2S,3R,4R,5R,6R)-6-[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-3,5-bis(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-4,5-disulfooxyoxan-2-yl]oxy-6-sulfooxycyclohexyl]oxy-4-sulfooxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-5-(phenylmethoxycarbonylamino)-3,4-disulfooxyoxan-2-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[(2S,3R,4R,5R,6R)-6-[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-3,5-bis(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-4,5-disulfooxyoxan-2-yl]oxy-6-sulfooxycyclohexyl]oxy-4-sulfooxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-5-(phenylmethoxycarbonylamino)-3,4-disulfooxyoxan-2-yl]methyl]carbamate (CID 73351966) is benzyl N-[[(2S,3R,4R,5R,6R)-6-[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-3,5-bis(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-4,5-disulfooxyoxan-2-yl]oxy-6-sulfooxycyclohexyl]oxy-4-sulfooxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-5-(phenylmethoxycarbonylamino)-3,4-disulfooxyoxan-2-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[(2S,3R,4R,5R,6R)-6-[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-3,5-bis(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-4,5-disulfooxyoxan-2-yl]oxy-6-sulfooxycyclohexyl]oxy-4-sulfooxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-5-(phenylmethoxycarbonylamino)-3,4-disulfooxyoxan-2-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[(2S,3R,4R,5R,6R)-6-[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-3,5-bis(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-4,5-disulfooxyoxan-2-yl]oxy-6-sulfooxycyclohexyl]oxy-4-sulfooxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-5-(phenylmethoxycarbonylamino)-3,4-disulfooxyoxan-2-yl]methyl]carbamate is O=C(NC[C@@H]1O[C@H](O[C@H]2[C@@H](OS(=O)(=O)O)[C@H](O[C@@H]3[C@@H](OS(=O)(=O)O)[C@H](NC(=O)OCc4ccccc4)C[C@H](NC(=O)OCc4ccccc4)[C@H]3O[C@H]3O[C@H](CNC(=O)OCc4ccccc4)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3NC(=O)OCc3ccccc3)O[C@@H]2COS(=O)(=O)O)[C@H](NC(=O)OCc2ccccc2)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O)OCc1ccccc1.
What is the InChIKey of benzyl N-[[(2S,3R,4R,5R,6R)-6-[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-3,5-bis(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-4,5-disulfooxyoxan-2-yl]oxy-6-sulfooxycyclohexyl]oxy-4-sulfooxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-5-(phenylmethoxycarbonylamino)-3,4-disulfooxyoxan-2-yl]methyl]carbamate?
The InChIKey is XHWAYATYXZBPMP-GAROYTJXSA-N. The full InChI is InChI=1S/C71H82N6O46S7/c78-66(105-34-41-19-7-1-8-20-41)72-32-49-57(119-126(90,91)92)59(121-128(96,97)98)52(76-70(82)109-38-45-27-15-5-16-28-45)63(112-49)115-54-47(74-68(80)107-36-43-23-11-3-12-24-43)31-48(75-69(81)108-37-44-25-13-4-14-26-44)55(118-125(87,88)89)61(54)117-65-62(123-130(102,103)104)56(51(114-65)40-111-124(84,85)86)116-64-53(77-71(83)110-39-46-29-17-6-18-30-46)60(122-129(99,100)101)58(120-127(93,94)95)50(113-64)33-73-67(79)106-35-42-21-9-2-10-22-42/h1-30,47-65H,31-40H2,(H,72,78)(H,73,79)(H,74,80)(H,75,81)(H,76,82)(H,77,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H,102,103,104)/t47-,48+,49+,50-,51+,52+,53+,54+,55-,56+,57+,58+,59+,60+,61-,62+,63+,64+,65-/m0/s1.
What are the key properties of benzyl N-[[(2S,3R,4R,5R,6R)-6-[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-3,5-bis(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-4,5-disulfooxyoxan-2-yl]oxy-6-sulfooxycyclohexyl]oxy-4-sulfooxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-5-(phenylmethoxycarbonylamino)-3,4-disulfooxyoxan-2-yl]methyl]carbamate?
benzyl N-[[(2S,3R,4R,5R,6R)-6-[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-3,5-bis(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-4,5-disulfooxyoxan-2-yl]oxy-6-sulfooxycyclohexyl]oxy-4-sulfooxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-5-(phenylmethoxycarbonylamino)-3,4-disulfooxyoxan-2-yl]methyl]carbamate has a molecular weight of 1979.90 g/mol, XLogP of 1.70, 41 rotatable bonds, 13 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(2S,3R,4R,5R,6R)-6-[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-3,5-bis(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-4,5-disulfooxyoxan-2-yl]oxy-6-sulfooxycyclohexyl]oxy-4-sulfooxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-5-(phenylmethoxycarbonylamino)-3,4-disulfooxyoxan-2-yl]methyl]carbamate is sourced from PubChem (CID 73351966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).