(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]hexanoic acid

C33H39N3O6 — CID 177430746

About (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]hexanoic acid

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]hexanoic acid (PubChem CID 177430746) has the molecular formula C33H39N3O6 and a molecular weight of 573.69 g/mol. Its IUPAC name is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]hexanoic acid.

Molecular Properties

• Compound Name: (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]hexanoic acid
• PubChem CID: 177430746
• Molecular Formula: C33H39N3O6
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.28
• IUPAC Name: (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]hexanoic acid
• SMILES: CC(C)(C)OC(=O)CN(CCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)Cc1ccccn1
• InChI: InChI=1S/C33H39N3O6/c1-33(2,3)42-30(37)21-36(20-23-12-8-10-18-34-23)19-11-9-17-29(31(38)39)35-32(40)41-22-28-26-15-6-4-13-24(26)25-14-5-7-16-27(25)28/h4-8,10,12-16,18,28-29H,9,11,17,19-22H2,1-3H3,(H,35,40)(H,38,39)/t29-/m1/s1
• InChIKey: BNQWQJOKKOTTSY-GDLZYMKVSA-N
• XLogP: 5.39
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]hexanoic acid?

The IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]hexanoic acid (CID 177430746) is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]hexanoic acid.

What is the SMILES notation for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]hexanoic acid?

The canonical SMILES for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]hexanoic acid is CC(C)(C)OC(=O)CN(CCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)Cc1ccccn1.

What is the InChIKey of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]hexanoic acid?

The InChIKey is BNQWQJOKKOTTSY-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H39N3O6/c1-33(2,3)42-30(37)21-36(20-23-12-8-10-18-34-23)19-11-9-17-29(31(38)39)35-32(40)41-22-28-26-15-6-4-13-24(26)25-14-5-7-16-27(25)28/h4-8,10,12-16,18,28-29H,9,11,17,19-22H2,1-3H3,(H,35,40)(H,38,39)/t29-/m1/s1.

What are the key properties of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]hexanoic acid?

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]hexanoic acid has a molecular weight of 573.69 g/mol, XLogP of 5.39, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]hexanoic acid is sourced from PubChem (CID 177430746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).