benzyl N-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxyoxolan-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

C84H100N8O26 — CID 59848269

About benzyl N-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxyoxolan-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)-5-(aminomethyl)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxyoxolan-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 59848269) has the molecular formula C84H100N8O26 and a molecular weight of 1637.75 g/mol. Its IUPAC name is benzyl N-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxyoxolan-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)-5-(aminomethyl)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxyoxolan-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: 59848269
• Molecular Formula: C84H100N8O26
• Molecular Weight: 1637.75 g/mol
• Exact Mass: 1636.67
• IUPAC Name: benzyl N-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxyoxolan-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: NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](NC(=O)[C@@H](O)CCNC(=O)OCc3ccccc3)C[C@H](NC(=O)OCc3ccccc3)[C@H]2O[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]1O[C@H]1O[C@@H](CNC(=O)OCc2ccccc2)[C@@H](O)[C@H](O)[C@H]1NC(=O)OCc1ccccc1
• InChI: InChI=1S/C84H100N8O26/c85-42-61-73(117-76-64(90-82(104)110-48-55-31-16-5-17-32-55)69(97)67(95)62(114-76)43-87-80(102)108-46-53-27-12-3-13-28-53)71(99)78(113-61)118-74-66(94)58(88-75(100)60(93)38-39-86-79(101)107-45-52-25-10-2-11-26-52)41-59(89-81(103)109-47-54-29-14-4-15-30-54)72(74)116-77-65(91-83(105)111-49-56-33-18-6-19-34-56)70(98)68(96)63(115-77)44-92(40-22-37-51-23-8-1-9-24-51)84(106)112-50-57-35-20-7-21-36-57/h1-21,23-36,58-74,76-78,93-99H,22,37-50,85H2,(H,86,101)(H,87,102)(H,88,100)(H,89,103)(H,90,104)(H,91,105)/t58-,59+,60+,61-,62+,63-,64-,65-,66+,67-,68-,69-,70?,71-,72-,73-,74-,76-,77-,78+/m1/s1
• InChIKey: IWVGBLFJRIFSDP-PIUQYDFCSA-N
• XLogP: 4.09
• TPSA: 473.30 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	1637.75
LogP ≤ 5	4.09
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)-5-(aminomethyl)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxyoxolan-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)-5-(aminomethyl)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxyoxolan-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 59848269) is benzyl N-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxyoxolan-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)-5-(aminomethyl)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxyoxolan-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)-5-(aminomethyl)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxyoxolan-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 NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](NC(=O)[C@@H](O)CCNC(=O)OCc3ccccc3)C[C@H](NC(=O)OCc3ccccc3)[C@H]2O[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]1O[C@H]1O[C@@H](CNC(=O)OCc2ccccc2)[C@@H](O)[C@H](O)[C@H]1NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[[(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxyoxolan-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 IWVGBLFJRIFSDP-PIUQYDFCSA-N. The full InChI is InChI=1S/C84H100N8O26/c85-42-61-73(117-76-64(90-82(104)110-48-55-31-16-5-17-32-55)69(97)67(95)62(114-76)43-87-80(102)108-46-53-27-12-3-13-28-53)71(99)78(113-61)118-74-66(94)58(88-75(100)60(93)38-39-86-79(101)107-45-52-25-10-2-11-26-52)41-59(89-81(103)109-47-54-29-14-4-15-30-54)72(74)116-77-65(91-83(105)111-49-56-33-18-6-19-34-56)70(98)68(96)63(115-77)44-92(40-22-37-51-23-8-1-9-24-51)84(106)112-50-57-35-20-7-21-36-57/h1-21,23-36,58-74,76-78,93-99H,22,37-50,85H2,(H,86,101)(H,87,102)(H,88,100)(H,89,103)(H,90,104)(H,91,105)/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)-5-(aminomethyl)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxyoxolan-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)-5-(aminomethyl)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxyoxolan-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 1637.75 g/mol, XLogP of 4.09, 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)-5-(aminomethyl)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxyoxolan-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 59848269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).