benzyl (2S)-4-[[(2R,3R,4R,5S,6R)-6-(2-azidoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C45H53N5O9 — CID 102233701

About benzyl (2S)-4-[[(2R,3R,4R,5S,6R)-6-(2-azidoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

benzyl (2S)-4-[[(2R,3R,4R,5S,6R)-6-(2-azidoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 102233701) has the molecular formula C45H53N5O9 and a molecular weight of 807.95 g/mol. Its IUPAC name is benzyl (2S)-4-[[(2R,3R,4R,5S,6R)-6-(2-azidoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: benzyl (2S)-4-[[(2R,3R,4R,5S,6R)-6-(2-azidoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
• PubChem CID: 102233701
• Molecular Formula: C45H53N5O9
• Molecular Weight: 807.95 g/mol
• Exact Mass: 807.38
• IUPAC Name: benzyl (2S)-4-[[(2R,3R,4R,5S,6R)-6-(2-azidoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)NC[C@H]1O[C@H](CCN=[N+]=[N-])[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C45H53N5O9/c1-45(2,3)59-44(53)49-36(43(52)57-31-35-22-14-7-15-23-35)26-39(51)47-27-38-41(55-29-33-18-10-5-11-19-33)42(56-30-34-20-12-6-13-21-34)40(37(58-38)24-25-48-50-46)54-28-32-16-8-4-9-17-32/h4-23,36-38,40-42H,24-31H2,1-3H3,(H,47,51)(H,49,53)/t36-,37+,38+,40-,41+,42+/m0/s1
• InChIKey: NBWVLYRFENKAES-RKGQQFJVSA-N
• XLogP: 7.35
• TPSA: 179.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.95
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-[[(2R,3R,4R,5S,6R)-6-(2-azidoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

The IUPAC name of benzyl (2S)-4-[[(2R,3R,4R,5S,6R)-6-(2-azidoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 102233701) is benzyl (2S)-4-[[(2R,3R,4R,5S,6R)-6-(2-azidoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

What is the SMILES notation for benzyl (2S)-4-[[(2R,3R,4R,5S,6R)-6-(2-azidoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

The canonical SMILES for benzyl (2S)-4-[[(2R,3R,4R,5S,6R)-6-(2-azidoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is CC(C)(C)OC(=O)N[C@@H](CC(=O)NC[C@H]1O[C@H](CCN=[N+]=[N-])[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-4-[[(2R,3R,4R,5S,6R)-6-(2-azidoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

The InChIKey is NBWVLYRFENKAES-RKGQQFJVSA-N. The full InChI is InChI=1S/C45H53N5O9/c1-45(2,3)59-44(53)49-36(43(52)57-31-35-22-14-7-15-23-35)26-39(51)47-27-38-41(55-29-33-18-10-5-11-19-33)42(56-30-34-20-12-6-13-21-34)40(37(58-38)24-25-48-50-46)54-28-32-16-8-4-9-17-32/h4-23,36-38,40-42H,24-31H2,1-3H3,(H,47,51)(H,49,53)/t36-,37+,38+,40-,41+,42+/m0/s1.

What are the key properties of benzyl (2S)-4-[[(2R,3R,4R,5S,6R)-6-(2-azidoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

benzyl (2S)-4-[[(2R,3R,4R,5S,6R)-6-(2-azidoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 807.95 g/mol, XLogP of 7.35, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-4-[[(2R,3R,4R,5S,6R)-6-(2-azidoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 102233701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).