phenyl N-[(3R,6S)-6-(azidomethyl)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenoxycarbonylamino)-6-[(phenoxycarbonylamino)methyl]oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenoxycarbonylamino)butanoyl]amino]-6-(phenoxycarbonylamino)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate

C62H69N9O23 — CID 25050144

About phenyl N-[(3R,6S)-6-(azidomethyl)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenoxycarbonylamino)-6-[(phenoxycarbonylamino)methyl]oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenoxycarbonylamino)butanoyl]amino]-6-(phenoxycarbonylamino)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate

phenyl N-[(3R,6S)-6-(azidomethyl)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenoxycarbonylamino)-6-[(phenoxycarbonylamino)methyl]oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenoxycarbonylamino)butanoyl]amino]-6-(phenoxycarbonylamino)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate (PubChem CID 25050144) has the molecular formula C62H69N9O23 and a molecular weight of 1308.27 g/mol. Its IUPAC name is phenyl N-[(3R,6S)-6-(azidomethyl)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenoxycarbonylamino)-6-[(phenoxycarbonylamino)methyl]oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenoxycarbonylamino)butanoyl]amino]-6-(phenoxycarbonylamino)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate.

Molecular Properties

• Compound Name: phenyl N-[(3R,6S)-6-(azidomethyl)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenoxycarbonylamino)-6-[(phenoxycarbonylamino)methyl]oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenoxycarbonylamino)butanoyl]amino]-6-(phenoxycarbonylamino)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate
• PubChem CID: 25050144
• Molecular Formula: C62H69N9O23
• Molecular Weight: 1308.27 g/mol
• Exact Mass: 1307.45
• IUPAC Name: phenyl N-[(3R,6S)-6-(azidomethyl)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenoxycarbonylamino)-6-[(phenoxycarbonylamino)methyl]oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenoxycarbonylamino)butanoyl]amino]-6-(phenoxycarbonylamino)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate
• SMILES: [N-]=[N+]=NC[C@@H]1C=C[C@@H](NC(=O)Oc2ccccc2)C(O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CNC(=O)Oc5ccccc5)[C@@H](O)[C@H](O)[C@H]4NC(=O)Oc4ccccc4)[C@H]3O)[C@@H](O)[C@H](NC(=O)[C@@H](O)CCNC(=O)Oc3ccccc3)C[C@@H]2NC(=O)Oc2ccccc2)O1
• InChI: InChI=1S/C62H69N9O23/c63-71-66-31-39-26-27-40(68-60(81)87-36-20-10-3-11-21-36)55(84-39)92-51-42(69-61(82)88-37-22-12-4-13-23-37)30-41(67-54(78)43(73)28-29-64-58(79)85-34-16-6-1-7-17-34)47(74)53(51)94-57-50(77)52(45(33-72)91-57)93-56-46(70-62(83)89-38-24-14-5-15-25-38)49(76)48(75)44(90-56)32-65-59(80)86-35-18-8-2-9-19-35/h1-27,39-53,55-57,72-77H,28-33H2,(H,64,79)(H,65,80)(H,67,78)(H,68,81)(H,69,82)(H,70,83)/t39-,40+,41+,42-,43-,44-,45+,46+,47-,48+,49+,50+,51+,52+,53+,55?,56+,57-/m0/s1
• InChIKey: ZZRRMIBDFOOCIT-XATIYAGASA-N
• XLogP: 2.31
• TPSA: 446.27 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1308.27
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(3R,6S)-6-(azidomethyl)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenoxycarbonylamino)-6-[(phenoxycarbonylamino)methyl]oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenoxycarbonylamino)butanoyl]amino]-6-(phenoxycarbonylamino)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate?

The IUPAC name of phenyl N-[(3R,6S)-6-(azidomethyl)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenoxycarbonylamino)-6-[(phenoxycarbonylamino)methyl]oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenoxycarbonylamino)butanoyl]amino]-6-(phenoxycarbonylamino)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate (CID 25050144) is phenyl N-[(3R,6S)-6-(azidomethyl)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenoxycarbonylamino)-6-[(phenoxycarbonylamino)methyl]oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenoxycarbonylamino)butanoyl]amino]-6-(phenoxycarbonylamino)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate.

What is the SMILES notation for phenyl N-[(3R,6S)-6-(azidomethyl)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenoxycarbonylamino)-6-[(phenoxycarbonylamino)methyl]oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenoxycarbonylamino)butanoyl]amino]-6-(phenoxycarbonylamino)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate?

The canonical SMILES for phenyl N-[(3R,6S)-6-(azidomethyl)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenoxycarbonylamino)-6-[(phenoxycarbonylamino)methyl]oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenoxycarbonylamino)butanoyl]amino]-6-(phenoxycarbonylamino)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate is [N-]=[N+]=NC[C@@H]1C=C[C@@H](NC(=O)Oc2ccccc2)C(O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CNC(=O)Oc5ccccc5)[C@@H](O)[C@H](O)[C@H]4NC(=O)Oc4ccccc4)[C@H]3O)[C@@H](O)[C@H](NC(=O)[C@@H](O)CCNC(=O)Oc3ccccc3)C[C@@H]2NC(=O)Oc2ccccc2)O1.

What is the InChIKey of phenyl N-[(3R,6S)-6-(azidomethyl)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenoxycarbonylamino)-6-[(phenoxycarbonylamino)methyl]oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenoxycarbonylamino)butanoyl]amino]-6-(phenoxycarbonylamino)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate?

The InChIKey is ZZRRMIBDFOOCIT-XATIYAGASA-N. The full InChI is InChI=1S/C62H69N9O23/c63-71-66-31-39-26-27-40(68-60(81)87-36-20-10-3-11-21-36)55(84-39)92-51-42(69-61(82)88-37-22-12-4-13-23-37)30-41(67-54(78)43(73)28-29-64-58(79)85-34-16-6-1-7-17-34)47(74)53(51)94-57-50(77)52(45(33-72)91-57)93-56-46(70-62(83)89-38-24-14-5-15-25-38)49(76)48(75)44(90-56)32-65-59(80)86-35-18-8-2-9-19-35/h1-27,39-53,55-57,72-77H,28-33H2,(H,64,79)(H,65,80)(H,67,78)(H,68,81)(H,69,82)(H,70,83)/t39-,40+,41+,42-,43-,44-,45+,46+,47-,48+,49+,50+,51+,52+,53+,55?,56+,57-/m0/s1.

What are the key properties of phenyl N-[(3R,6S)-6-(azidomethyl)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenoxycarbonylamino)-6-[(phenoxycarbonylamino)methyl]oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenoxycarbonylamino)butanoyl]amino]-6-(phenoxycarbonylamino)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate?

phenyl N-[(3R,6S)-6-(azidomethyl)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenoxycarbonylamino)-6-[(phenoxycarbonylamino)methyl]oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenoxycarbonylamino)butanoyl]amino]-6-(phenoxycarbonylamino)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate has a molecular weight of 1308.27 g/mol, XLogP of 2.31, 24 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-[(3R,6S)-6-(azidomethyl)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenoxycarbonylamino)-6-[(phenoxycarbonylamino)methyl]oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-[[(2S)-2-hydroxy-4-(phenoxycarbonylamino)butanoyl]amino]-6-(phenoxycarbonylamino)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate is sourced from PubChem (CID 25050144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).