cyclohexa-2,4-dien-1-ylmethyl (2S)-2-(2,9-dihydro-1H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C33H42N2O6 — CID 163769957

About cyclohexa-2,4-dien-1-ylmethyl (2S)-2-(2,9-dihydro-1H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

cyclohexa-2,4-dien-1-ylmethyl (2S)-2-(2,9-dihydro-1H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 163769957) has the molecular formula C33H42N2O6 and a molecular weight of 562.71 g/mol. Its IUPAC name is cyclohexa-2,4-dien-1-ylmethyl (2S)-2-(2,9-dihydro-1H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: cyclohexa-2,4-dien-1-ylmethyl (2S)-2-(2,9-dihydro-1H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• PubChem CID: 163769957
• Molecular Formula: C33H42N2O6
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.30
• IUPAC Name: cyclohexa-2,4-dien-1-ylmethyl (2S)-2-(2,9-dihydro-1H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• SMILES: CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCC1C2=C(C=CCC2)c2ccccc21)C(=O)OCC1C=CC=CC1
• InChI: InChI=1S/C33H42N2O6/c1-33(2,3)41-31(37)34-20-12-11-19-29(30(36)39-21-23-13-5-4-6-14-23)35-32(38)40-22-28-26-17-9-7-15-24(26)25-16-8-10-18-27(25)28/h4-9,13,15-17,23,28-29H,10-12,14,18-22H2,1-3H3,(H,34,37)(H,35,38)/t23?,28?,29-/m0/s1
• InChIKey: MFOHJJDGKDBIFD-XMJNPIQJSA-N
• XLogP: 6.35
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,4-dien-1-ylmethyl (2S)-2-(2,9-dihydro-1H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The IUPAC name of cyclohexa-2,4-dien-1-ylmethyl (2S)-2-(2,9-dihydro-1H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 163769957) is cyclohexa-2,4-dien-1-ylmethyl (2S)-2-(2,9-dihydro-1H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

What is the SMILES notation for cyclohexa-2,4-dien-1-ylmethyl (2S)-2-(2,9-dihydro-1H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The canonical SMILES for cyclohexa-2,4-dien-1-ylmethyl (2S)-2-(2,9-dihydro-1H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCC1C2=C(C=CCC2)c2ccccc21)C(=O)OCC1C=CC=CC1.

What is the InChIKey of cyclohexa-2,4-dien-1-ylmethyl (2S)-2-(2,9-dihydro-1H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The InChIKey is MFOHJJDGKDBIFD-XMJNPIQJSA-N. The full InChI is InChI=1S/C33H42N2O6/c1-33(2,3)41-31(37)34-20-12-11-19-29(30(36)39-21-23-13-5-4-6-14-23)35-32(38)40-22-28-26-17-9-7-15-24(26)25-16-8-10-18-27(25)28/h4-9,13,15-17,23,28-29H,10-12,14,18-22H2,1-3H3,(H,34,37)(H,35,38)/t23?,28?,29-/m0/s1.

What are the key properties of cyclohexa-2,4-dien-1-ylmethyl (2S)-2-(2,9-dihydro-1H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

cyclohexa-2,4-dien-1-ylmethyl (2S)-2-(2,9-dihydro-1H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 562.71 g/mol, XLogP of 6.35, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexa-2,4-dien-1-ylmethyl (2S)-2-(2,9-dihydro-1H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 163769957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).