2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[1-(2-hydroxy-6-oxocyclohexen-1-yl)ethylideneamino]hexanoyl]amino]acetic acid

C31H35N3O7 — CID 135406605

About 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[1-(2-hydroxy-6-oxocyclohexen-1-yl)ethylideneamino]hexanoyl]amino]acetic acid

2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[1-(2-hydroxy-6-oxocyclohexen-1-yl)ethylideneamino]hexanoyl]amino]acetic acid (PubChem CID 135406605) has the molecular formula C31H35N3O7 and a molecular weight of 561.64 g/mol. Its IUPAC name is 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[1-(2-hydroxy-6-oxocyclohexen-1-yl)ethylideneamino]hexanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[1-(2-hydroxy-6-oxocyclohexen-1-yl)ethylideneamino]hexanoyl]amino]acetic acid
• PubChem CID: 135406605
• Molecular Formula: C31H35N3O7
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.25
• IUPAC Name: 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[1-(2-hydroxy-6-oxocyclohexen-1-yl)ethylideneamino]hexanoyl]amino]acetic acid
• SMILES: C/C(=N\CCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)O)C1=C(O)CCCC1=O
• InChI: InChI=1S/C31H35N3O7/c1-19(29-26(35)14-8-15-27(29)36)32-16-7-6-13-25(30(39)33-17-28(37)38)34-31(40)41-18-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-5,9-12,24-25,35H,6-8,13-18H2,1H3,(H,33,39)(H,34,40)(H,37,38)/b32-19+/t25-/m0/s1
• InChIKey: GFHWQEIIVMNANO-OWLVZTDXSA-N
• XLogP: 4.29
• TPSA: 154.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[1-(2-hydroxy-6-oxocyclohexen-1-yl)ethylideneamino]hexanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[1-(2-hydroxy-6-oxocyclohexen-1-yl)ethylideneamino]hexanoyl]amino]acetic acid (CID 135406605) is 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[1-(2-hydroxy-6-oxocyclohexen-1-yl)ethylideneamino]hexanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[1-(2-hydroxy-6-oxocyclohexen-1-yl)ethylideneamino]hexanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[1-(2-hydroxy-6-oxocyclohexen-1-yl)ethylideneamino]hexanoyl]amino]acetic acid is C/C(=N\CCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)O)C1=C(O)CCCC1=O.

What is the InChIKey of 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[1-(2-hydroxy-6-oxocyclohexen-1-yl)ethylideneamino]hexanoyl]amino]acetic acid?

The InChIKey is GFHWQEIIVMNANO-OWLVZTDXSA-N. The full InChI is InChI=1S/C31H35N3O7/c1-19(29-26(35)14-8-15-27(29)36)32-16-7-6-13-25(30(39)33-17-28(37)38)34-31(40)41-18-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-5,9-12,24-25,35H,6-8,13-18H2,1H3,(H,33,39)(H,34,40)(H,37,38)/b32-19+/t25-/m0/s1.

What are the key properties of 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[1-(2-hydroxy-6-oxocyclohexen-1-yl)ethylideneamino]hexanoyl]amino]acetic acid?

2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[1-(2-hydroxy-6-oxocyclohexen-1-yl)ethylideneamino]hexanoyl]amino]acetic acid has a molecular weight of 561.64 g/mol, XLogP of 4.29, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[1-(2-hydroxy-6-oxocyclohexen-1-yl)ethylideneamino]hexanoyl]amino]acetic acid is sourced from PubChem (CID 135406605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).