ethyl 6-diazo-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxy-4-methylpentyl]amino]-4-methylpentanoyl]amino]-5-oxohexanoate

C35H47N5O7 — CID 153440057

About ethyl 6-diazo-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxy-4-methylpentyl]amino]-4-methylpentanoyl]amino]-5-oxohexanoate

ethyl 6-diazo-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxy-4-methylpentyl]amino]-4-methylpentanoyl]amino]-5-oxohexanoate (PubChem CID 153440057) has the molecular formula C35H47N5O7 and a molecular weight of 649.79 g/mol. Its IUPAC name is ethyl 6-diazo-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxy-4-methylpentyl]amino]-4-methylpentanoyl]amino]-5-oxohexanoate.

Molecular Properties

• Compound Name: ethyl 6-diazo-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxy-4-methylpentyl]amino]-4-methylpentanoyl]amino]-5-oxohexanoate
• PubChem CID: 153440057
• Molecular Formula: C35H47N5O7
• Molecular Weight: 649.79 g/mol
• Exact Mass: 649.35
• IUPAC Name: ethyl 6-diazo-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxy-4-methylpentyl]amino]-4-methylpentanoyl]amino]-5-oxohexanoate
• SMILES: CCOC(=O)C(CCC(=O)C=[N+]=[N-])NC(=O)C(CC(C)C)NC(O)C(CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C35H47N5O7/c1-6-46-34(44)29(16-15-23(41)19-37-36)38-32(42)30(17-21(2)3)39-33(43)31(18-22(4)5)40-35(45)47-20-28-26-13-9-7-11-24(26)25-12-8-10-14-27(25)28/h7-14,19,21-22,28-31,33,39,43H,6,15-18,20H2,1-5H3,(H,38,42)(H,40,45)
• InChIKey: XEFDARRHJGWBEI-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 179.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.79
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 ethyl 6-diazo-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxy-4-methylpentyl]amino]-4-methylpentanoyl]amino]-5-oxohexanoate?

The IUPAC name of ethyl 6-diazo-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxy-4-methylpentyl]amino]-4-methylpentanoyl]amino]-5-oxohexanoate (CID 153440057) is ethyl 6-diazo-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxy-4-methylpentyl]amino]-4-methylpentanoyl]amino]-5-oxohexanoate.

What is the SMILES notation for ethyl 6-diazo-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxy-4-methylpentyl]amino]-4-methylpentanoyl]amino]-5-oxohexanoate?

The canonical SMILES for ethyl 6-diazo-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxy-4-methylpentyl]amino]-4-methylpentanoyl]amino]-5-oxohexanoate is CCOC(=O)C(CCC(=O)C=[N+]=[N-])NC(=O)C(CC(C)C)NC(O)C(CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of ethyl 6-diazo-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxy-4-methylpentyl]amino]-4-methylpentanoyl]amino]-5-oxohexanoate?

The InChIKey is XEFDARRHJGWBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O7/c1-6-46-34(44)29(16-15-23(41)19-37-36)38-32(42)30(17-21(2)3)39-33(43)31(18-22(4)5)40-35(45)47-20-28-26-13-9-7-11-24(26)25-12-8-10-14-27(25)28/h7-14,19,21-22,28-31,33,39,43H,6,15-18,20H2,1-5H3,(H,38,42)(H,40,45).

What are the key properties of ethyl 6-diazo-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxy-4-methylpentyl]amino]-4-methylpentanoyl]amino]-5-oxohexanoate?

ethyl 6-diazo-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxy-4-methylpentyl]amino]-4-methylpentanoyl]amino]-5-oxohexanoate has a molecular weight of 649.79 g/mol, XLogP of 3.96, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-diazo-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxy-4-methylpentyl]amino]-4-methylpentanoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 153440057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).