dibenzyl 2-[[2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoylamino]-5-oxopentanoyl]amino]pentanedioate

C56H69N5O12 — CID 166964600

About dibenzyl 2-[[2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoylamino]-5-oxopentanoyl]amino]pentanedioate

dibenzyl 2-[[2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoylamino]-5-oxopentanoyl]amino]pentanedioate (PubChem CID 166964600) has the molecular formula C56H69N5O12 and a molecular weight of 1004.19 g/mol. Its IUPAC name is dibenzyl 2-[[2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoylamino]-5-oxopentanoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: dibenzyl 2-[[2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoylamino]-5-oxopentanoyl]amino]pentanedioate
• PubChem CID: 166964600
• Molecular Formula: C56H69N5O12
• Molecular Weight: 1004.19 g/mol
• Exact Mass: 1003.49
• IUPAC Name: dibenzyl 2-[[2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoylamino]-5-oxopentanoyl]amino]pentanedioate
• SMILES: CC(C)(C)OC(=O)NCCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCCCCC(=O)NC(CCC=O)C(=O)NC(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C56H69N5O12/c1-56(2,3)73-54(68)58-34-18-16-28-46(61-55(69)72-38-45-43-26-14-12-24-41(43)42-25-13-15-27-44(42)45)51(65)57-33-17-6-11-30-49(63)59-47(29-19-35-62)52(66)60-48(53(67)71-37-40-22-9-5-10-23-40)31-32-50(64)70-36-39-20-7-4-8-21-39/h4-5,7-10,12-15,20-27,35,45-48H,6,11,16-19,28-34,36-38H2,1-3H3,(H,57,65)(H,58,68)(H,59,63)(H,60,66)(H,61,69)
• InChIKey: DMHRMNKGPIISOT-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 233.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.19
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[[2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoylamino]-5-oxopentanoyl]amino]pentanedioate?

The IUPAC name of dibenzyl 2-[[2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoylamino]-5-oxopentanoyl]amino]pentanedioate (CID 166964600) is dibenzyl 2-[[2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoylamino]-5-oxopentanoyl]amino]pentanedioate.

What is the SMILES notation for dibenzyl 2-[[2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoylamino]-5-oxopentanoyl]amino]pentanedioate?

The canonical SMILES for dibenzyl 2-[[2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoylamino]-5-oxopentanoyl]amino]pentanedioate is CC(C)(C)OC(=O)NCCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCCCCC(=O)NC(CCC=O)C(=O)NC(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of dibenzyl 2-[[2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoylamino]-5-oxopentanoyl]amino]pentanedioate?

The InChIKey is DMHRMNKGPIISOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H69N5O12/c1-56(2,3)73-54(68)58-34-18-16-28-46(61-55(69)72-38-45-43-26-14-12-24-41(43)42-25-13-15-27-44(42)45)51(65)57-33-17-6-11-30-49(63)59-47(29-19-35-62)52(66)60-48(53(67)71-37-40-22-9-5-10-23-40)31-32-50(64)70-36-39-20-7-4-8-21-39/h4-5,7-10,12-15,20-27,35,45-48H,6,11,16-19,28-34,36-38H2,1-3H3,(H,57,65)(H,58,68)(H,59,63)(H,60,66)(H,61,69).

What are the key properties of dibenzyl 2-[[2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoylamino]-5-oxopentanoyl]amino]pentanedioate?

dibenzyl 2-[[2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoylamino]-5-oxopentanoyl]amino]pentanedioate has a molecular weight of 1004.19 g/mol, XLogP of 7.48, 29 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 2-[[2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoylamino]-5-oxopentanoyl]amino]pentanedioate is sourced from PubChem (CID 166964600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).