benzyl N-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-(3-phenylpropyl)carbamate

C84H99N7O27 — CID 59848286

About benzyl N-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-(3-phenylpropyl)carbamate

benzyl N-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-(3-phenylpropyl)carbamate (PubChem CID 59848286) has the molecular formula C84H99N7O27 and a molecular weight of 1638.74 g/mol. Its IUPAC name is benzyl N-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-(3-phenylpropyl)carbamate.

Molecular Properties

• Compound Name: benzyl N-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-(3-phenylpropyl)carbamate
• PubChem CID: 59848286
• Molecular Formula: C84H99N7O27
• Molecular Weight: 1638.74 g/mol
• Exact Mass: 1637.66
• IUPAC Name: benzyl N-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-(3-phenylpropyl)carbamate
• SMILES: O=C(NCC[C@H](O)C(=O)N[C@@H]1C[C@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2O[C@H](CN(CCCc3ccccc3)C(=O)OCc3ccccc3)[C@@H](O)C(O)[C@H]2NC(=O)OCc2ccccc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CNC(=O)OCc4ccccc4)[C@@H](O)[C@H](O)[C@H]3NC(=O)OCc3ccccc3)[C@H]2O)[C@H]1O)OCc1ccccc1
• InChI: InChI=1S/C84H99N7O27/c92-44-63-73(117-76-64(89-82(104)110-48-55-31-16-5-17-32-55)69(97)67(95)61(113-76)42-86-80(102)108-46-53-27-12-3-13-28-53)71(99)78(115-63)118-74-66(94)58(87-75(100)60(93)38-39-85-79(101)107-45-52-25-10-2-11-26-52)41-59(88-81(103)109-47-54-29-14-4-15-30-54)72(74)116-77-65(90-83(105)111-49-56-33-18-6-19-34-56)70(98)68(96)62(114-77)43-91(40-22-37-51-23-8-1-9-24-51)84(106)112-50-57-35-20-7-21-36-57/h1-21,23-36,58-74,76-78,92-99H,22,37-50H2,(H,85,101)(H,86,102)(H,87,100)(H,88,103)(H,89,104)(H,90,105)/t58-,59+,60+,61+,62-,63-,64-,65-,66+,67-,68-,69-,70?,71-,72-,73-,74-,76-,77-,78+/m1/s1
• InChIKey: WRGGFQWVZSIMLF-HIPPXHIBSA-N
• XLogP: 4.12
• TPSA: 467.51 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 35
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1638.74
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-(3-phenylpropyl)carbamate?

The IUPAC name of benzyl N-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-(3-phenylpropyl)carbamate (CID 59848286) is benzyl N-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-(3-phenylpropyl)carbamate.

What is the SMILES notation for benzyl N-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-(3-phenylpropyl)carbamate?

The canonical SMILES for benzyl N-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-(3-phenylpropyl)carbamate is O=C(NCC[C@H](O)C(=O)N[C@@H]1C[C@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2O[C@H](CN(CCCc3ccccc3)C(=O)OCc3ccccc3)[C@@H](O)C(O)[C@H]2NC(=O)OCc2ccccc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CNC(=O)OCc4ccccc4)[C@@H](O)[C@H](O)[C@H]3NC(=O)OCc3ccccc3)[C@H]2O)[C@H]1O)OCc1ccccc1.

What is the InChIKey of benzyl N-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-(3-phenylpropyl)carbamate?

The InChIKey is WRGGFQWVZSIMLF-HIPPXHIBSA-N. The full InChI is InChI=1S/C84H99N7O27/c92-44-63-73(117-76-64(89-82(104)110-48-55-31-16-5-17-32-55)69(97)67(95)61(113-76)42-86-80(102)108-46-53-27-12-3-13-28-53)71(99)78(115-63)118-74-66(94)58(87-75(100)60(93)38-39-85-79(101)107-45-52-25-10-2-11-26-52)41-59(88-81(103)109-47-54-29-14-4-15-30-54)72(74)116-77-65(90-83(105)111-49-56-33-18-6-19-34-56)70(98)68(96)62(114-77)43-91(40-22-37-51-23-8-1-9-24-51)84(106)112-50-57-35-20-7-21-36-57/h1-21,23-36,58-74,76-78,92-99H,22,37-50H2,(H,85,101)(H,86,102)(H,87,100)(H,88,103)(H,89,104)(H,90,105)/t58-,59+,60+,61+,62-,63-,64-,65-,66+,67-,68-,69-,70?,71-,72-,73-,74-,76-,77-,78+/m1/s1.

What are the key properties of benzyl N-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-(3-phenylpropyl)carbamate?

benzyl N-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-(3-phenylpropyl)carbamate has a molecular weight of 1638.74 g/mol, XLogP of 4.12, 35 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-(3-phenylpropyl)carbamate is sourced from PubChem (CID 59848286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).