propan-2-yl (2S)-6-diazo-2-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-(1H-indol-3-ylmethyl)-4-oxobutanoyl]amino]-5-oxohexanoate

C36H36N4O6 — CID 157143597

About propan-2-yl (2S)-6-diazo-2-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-(1H-indol-3-ylmethyl)-4-oxobutanoyl]amino]-5-oxohexanoate

propan-2-yl (2S)-6-diazo-2-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-(1H-indol-3-ylmethyl)-4-oxobutanoyl]amino]-5-oxohexanoate (PubChem CID 157143597) has the molecular formula C36H36N4O6 and a molecular weight of 620.71 g/mol. Its IUPAC name is propan-2-yl (2S)-6-diazo-2-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-(1H-indol-3-ylmethyl)-4-oxobutanoyl]amino]-5-oxohexanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-6-diazo-2-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-(1H-indol-3-ylmethyl)-4-oxobutanoyl]amino]-5-oxohexanoate
• PubChem CID: 157143597
• Molecular Formula: C36H36N4O6
• Molecular Weight: 620.71 g/mol
• Exact Mass: 620.26
• IUPAC Name: propan-2-yl (2S)-6-diazo-2-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-(1H-indol-3-ylmethyl)-4-oxobutanoyl]amino]-5-oxohexanoate
• SMILES: CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@@H](CC(=O)OCC1c2ccccc2-c2ccccc21)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C36H36N4O6/c1-22(2)46-36(44)33(16-15-25(41)20-39-37)40-35(43)23(17-24-19-38-32-14-8-7-9-26(24)32)18-34(42)45-21-31-29-12-5-3-10-27(29)28-11-4-6-13-30(28)31/h3-14,19-20,22-23,31,33,38H,15-18,21H2,1-2H3,(H,40,43)/t23-,33+/m1/s1
• InChIKey: AKLOIYZVBGIJJL-NHRFMIRVSA-N
• XLogP: 5.16
• TPSA: 150.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.71
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-6-diazo-2-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-(1H-indol-3-ylmethyl)-4-oxobutanoyl]amino]-5-oxohexanoate?

The IUPAC name of propan-2-yl (2S)-6-diazo-2-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-(1H-indol-3-ylmethyl)-4-oxobutanoyl]amino]-5-oxohexanoate (CID 157143597) is propan-2-yl (2S)-6-diazo-2-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-(1H-indol-3-ylmethyl)-4-oxobutanoyl]amino]-5-oxohexanoate.

What is the SMILES notation for propan-2-yl (2S)-6-diazo-2-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-(1H-indol-3-ylmethyl)-4-oxobutanoyl]amino]-5-oxohexanoate?

The canonical SMILES for propan-2-yl (2S)-6-diazo-2-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-(1H-indol-3-ylmethyl)-4-oxobutanoyl]amino]-5-oxohexanoate is CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@@H](CC(=O)OCC1c2ccccc2-c2ccccc21)Cc1c[nH]c2ccccc12.

What is the InChIKey of propan-2-yl (2S)-6-diazo-2-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-(1H-indol-3-ylmethyl)-4-oxobutanoyl]amino]-5-oxohexanoate?

The InChIKey is AKLOIYZVBGIJJL-NHRFMIRVSA-N. The full InChI is InChI=1S/C36H36N4O6/c1-22(2)46-36(44)33(16-15-25(41)20-39-37)40-35(43)23(17-24-19-38-32-14-8-7-9-26(24)32)18-34(42)45-21-31-29-12-5-3-10-27(29)28-11-4-6-13-30(28)31/h3-14,19-20,22-23,31,33,38H,15-18,21H2,1-2H3,(H,40,43)/t23-,33+/m1/s1.

What are the key properties of propan-2-yl (2S)-6-diazo-2-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-(1H-indol-3-ylmethyl)-4-oxobutanoyl]amino]-5-oxohexanoate?

propan-2-yl (2S)-6-diazo-2-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-(1H-indol-3-ylmethyl)-4-oxobutanoyl]amino]-5-oxohexanoate has a molecular weight of 620.71 g/mol, XLogP of 5.16, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-6-diazo-2-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-(1H-indol-3-ylmethyl)-4-oxobutanoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 157143597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).