benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate

C33H36N5O10P — CID 158107241

About benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate

benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate (PubChem CID 158107241) has the molecular formula C33H36N5O10P and a molecular weight of 693.65 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate
• PubChem CID: 158107241
• Molecular Formula: C33H36N5O10P
• Molecular Weight: 693.65 g/mol
• Exact Mass: 693.22
• IUPAC Name: benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate
• SMILES: CC(C)C[C@H](NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](N2C=CC(=O)CC2=O)[C@H](O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1
• InChI: InChI=1S/C33H36N5O10P/c1-21(2)17-26(32(43)45-19-22-9-4-3-5-10-22)35-49(44,48-27-14-8-12-23-11-6-7-13-25(23)27)46-20-33(36-37-34)30(42)29(41)31(47-33)38-16-15-24(39)18-28(38)40/h3-16,21,26,29-31,41-42H,17-20H2,1-2H3,(H,35,44)/t26-,29+,30-,31+,33+,49?/m0/s1
• InChIKey: FPZJIDXLOHFMDD-IONVTOEPSA-N
• XLogP: 4.49
• TPSA: 209.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.65
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate?

The IUPAC name of benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate (CID 158107241) is benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate.

What is the SMILES notation for benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate?

The canonical SMILES for benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate is CC(C)C[C@H](NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](N2C=CC(=O)CC2=O)[C@H](O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate?

The InChIKey is FPZJIDXLOHFMDD-IONVTOEPSA-N. The full InChI is InChI=1S/C33H36N5O10P/c1-21(2)17-26(32(43)45-19-22-9-4-3-5-10-22)35-49(44,48-27-14-8-12-23-11-6-7-13-25(23)27)46-20-33(36-37-34)30(42)29(41)31(47-33)38-16-15-24(39)18-28(38)40/h3-16,21,26,29-31,41-42H,17-20H2,1-2H3,(H,35,44)/t26-,29+,30-,31+,33+,49?/m0/s1.

What are the key properties of benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate?

benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate has a molecular weight of 693.65 g/mol, XLogP of 4.49, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 158107241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).