benzyl N-[(3S)-4-[[(1R,2S,3S,4S,5S)-5-azido-4-[(2R,3R,6S)-3-azido-6-(azidomethyl)-3,6-dihydro-2H-pyran-2-yl]-3-[(2S,3R,4S,5S,6R)-5-azido-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]carbamate

C30H40N14O10 — CID 101399075

About benzyl N-[(3S)-4-[[(1R,2S,3S,4S,5S)-5-azido-4-[(2R,3R,6S)-3-azido-6-(azidomethyl)-3,6-dihydro-2H-pyran-2-yl]-3-[(2S,3R,4S,5S,6R)-5-azido-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]carbamate

benzyl N-[(3S)-4-[[(1R,2S,3S,4S,5S)-5-azido-4-[(2R,3R,6S)-3-azido-6-(azidomethyl)-3,6-dihydro-2H-pyran-2-yl]-3-[(2S,3R,4S,5S,6R)-5-azido-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]carbamate (PubChem CID 101399075) has the molecular formula C30H40N14O10 and a molecular weight of 756.74 g/mol. Its IUPAC name is benzyl N-[(3S)-4-[[(1R,2S,3S,4S,5S)-5-azido-4-[(2R,3R,6S)-3-azido-6-(azidomethyl)-3,6-dihydro-2H-pyran-2-yl]-3-[(2S,3R,4S,5S,6R)-5-azido-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(3S)-4-[[(1R,2S,3S,4S,5S)-5-azido-4-[(2R,3R,6S)-3-azido-6-(azidomethyl)-3,6-dihydro-2H-pyran-2-yl]-3-[(2S,3R,4S,5S,6R)-5-azido-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]carbamate
• PubChem CID: 101399075
• Molecular Formula: C30H40N14O10
• Molecular Weight: 756.74 g/mol
• Exact Mass: 756.31
• IUPAC Name: benzyl N-[(3S)-4-[[(1R,2S,3S,4S,5S)-5-azido-4-[(2R,3R,6S)-3-azido-6-(azidomethyl)-3,6-dihydro-2H-pyran-2-yl]-3-[(2S,3R,4S,5S,6R)-5-azido-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]carbamate
• SMILES: C[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](N=[N+]=[N-])[C@H]2[C@H]2O[C@H](CN=[N+]=[N-])C=C[C@H]2N=[N+]=[N-])[C@H](O)[C@@H](O)[C@@H]1N=[N+]=[N-]
• InChI: InChI=1S/C30H40N14O10/c1-14-22(40-44-34)24(47)25(48)29(52-14)54-27-21(26-17(38-42-32)8-7-16(53-26)12-36-41-31)18(39-43-33)11-19(23(27)46)37-28(49)20(45)9-10-35-30(50)51-13-15-5-3-2-4-6-15/h2-8,14,16-27,29,45-48H,9-13H2,1H3,(H,35,50)(H,37,49)/t14-,16+,17-,18+,19-,20+,21+,22-,23+,24+,25-,26+,27+,29+/m1/s1
• InChIKey: ONIGTACTGYWMGC-LXTDHSHRSA-N
• XLogP: 2.05
• TPSA: 371.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.74
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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 benzyl N-[(3S)-4-[[(1R,2S,3S,4S,5S)-5-azido-4-[(2R,3R,6S)-3-azido-6-(azidomethyl)-3,6-dihydro-2H-pyran-2-yl]-3-[(2S,3R,4S,5S,6R)-5-azido-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]carbamate?

The IUPAC name of benzyl N-[(3S)-4-[[(1R,2S,3S,4S,5S)-5-azido-4-[(2R,3R,6S)-3-azido-6-(azidomethyl)-3,6-dihydro-2H-pyran-2-yl]-3-[(2S,3R,4S,5S,6R)-5-azido-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]carbamate (CID 101399075) is benzyl N-[(3S)-4-[[(1R,2S,3S,4S,5S)-5-azido-4-[(2R,3R,6S)-3-azido-6-(azidomethyl)-3,6-dihydro-2H-pyran-2-yl]-3-[(2S,3R,4S,5S,6R)-5-azido-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]carbamate.

What is the SMILES notation for benzyl N-[(3S)-4-[[(1R,2S,3S,4S,5S)-5-azido-4-[(2R,3R,6S)-3-azido-6-(azidomethyl)-3,6-dihydro-2H-pyran-2-yl]-3-[(2S,3R,4S,5S,6R)-5-azido-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]carbamate?

The canonical SMILES for benzyl N-[(3S)-4-[[(1R,2S,3S,4S,5S)-5-azido-4-[(2R,3R,6S)-3-azido-6-(azidomethyl)-3,6-dihydro-2H-pyran-2-yl]-3-[(2S,3R,4S,5S,6R)-5-azido-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]carbamate is C[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](N=[N+]=[N-])[C@H]2[C@H]2O[C@H](CN=[N+]=[N-])C=C[C@H]2N=[N+]=[N-])[C@H](O)[C@@H](O)[C@@H]1N=[N+]=[N-].

What is the InChIKey of benzyl N-[(3S)-4-[[(1R,2S,3S,4S,5S)-5-azido-4-[(2R,3R,6S)-3-azido-6-(azidomethyl)-3,6-dihydro-2H-pyran-2-yl]-3-[(2S,3R,4S,5S,6R)-5-azido-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]carbamate?

The InChIKey is ONIGTACTGYWMGC-LXTDHSHRSA-N. The full InChI is InChI=1S/C30H40N14O10/c1-14-22(40-44-34)24(47)25(48)29(52-14)54-27-21(26-17(38-42-32)8-7-16(53-26)12-36-41-31)18(39-43-33)11-19(23(27)46)37-28(49)20(45)9-10-35-30(50)51-13-15-5-3-2-4-6-15/h2-8,14,16-27,29,45-48H,9-13H2,1H3,(H,35,50)(H,37,49)/t14-,16+,17-,18+,19-,20+,21+,22-,23+,24+,25-,26+,27+,29+/m1/s1.

What are the key properties of benzyl N-[(3S)-4-[[(1R,2S,3S,4S,5S)-5-azido-4-[(2R,3R,6S)-3-azido-6-(azidomethyl)-3,6-dihydro-2H-pyran-2-yl]-3-[(2S,3R,4S,5S,6R)-5-azido-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]carbamate?

benzyl N-[(3S)-4-[[(1R,2S,3S,4S,5S)-5-azido-4-[(2R,3R,6S)-3-azido-6-(azidomethyl)-3,6-dihydro-2H-pyran-2-yl]-3-[(2S,3R,4S,5S,6R)-5-azido-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]carbamate has a molecular weight of 756.74 g/mol, XLogP of 2.05, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(3S)-4-[[(1R,2S,3S,4S,5S)-5-azido-4-[(2R,3R,6S)-3-azido-6-(azidomethyl)-3,6-dihydro-2H-pyran-2-yl]-3-[(2S,3R,4S,5S,6R)-5-azido-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]carbamate is sourced from PubChem (CID 101399075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).