9H-fluoren-9-ylmethyl N-[2-[2-[2-[[(5R)-6-[(2R)-2-cyanopyrrolidin-1-yl]-5-(ethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate

C35H45N5O8 — CID 59574068

About 9H-fluoren-9-ylmethyl N-[2-[2-[2-[[(5R)-6-[(2R)-2-cyanopyrrolidin-1-yl]-5-(ethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate

9H-fluoren-9-ylmethyl N-[2-[2-[2-[[(5R)-6-[(2R)-2-cyanopyrrolidin-1-yl]-5-(ethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate (PubChem CID 59574068) has the molecular formula C35H45N5O8 and a molecular weight of 663.77 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-[2-[2-[[(5R)-6-[(2R)-2-cyanopyrrolidin-1-yl]-5-(ethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[2-[2-[2-[[(5R)-6-[(2R)-2-cyanopyrrolidin-1-yl]-5-(ethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 59574068
• Molecular Formula: C35H45N5O8
• Molecular Weight: 663.77 g/mol
• Exact Mass: 663.33
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[2-[2-[2-[[(5R)-6-[(2R)-2-cyanopyrrolidin-1-yl]-5-(ethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate
• SMILES: CCOC(=O)N[C@H](CCCCNC(=O)COCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@@H]1C#N
• InChI: InChI=1S/C35H45N5O8/c1-2-47-35(44)39-31(33(42)40-18-9-10-25(40)22-36)15-7-8-16-37-32(41)24-46-21-20-45-19-17-38-34(43)48-23-30-28-13-5-3-11-26(28)27-12-4-6-14-29(27)30/h3-6,11-14,25,30-31H,2,7-10,15-21,23-24H2,1H3,(H,37,41)(H,38,43)(H,39,44)/t25-,31-/m1/s1
• InChIKey: CWHGXSJQGOYVQM-OOWIMERYSA-N
• XLogP: 3.47
• TPSA: 168.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.77
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[2-[2-[[(5R)-6-[(2R)-2-cyanopyrrolidin-1-yl]-5-(ethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[2-[2-[[(5R)-6-[(2R)-2-cyanopyrrolidin-1-yl]-5-(ethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate (CID 59574068) is 9H-fluoren-9-ylmethyl N-[2-[2-[2-[[(5R)-6-[(2R)-2-cyanopyrrolidin-1-yl]-5-(ethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-[2-[2-[[(5R)-6-[(2R)-2-cyanopyrrolidin-1-yl]-5-(ethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-[2-[2-[[(5R)-6-[(2R)-2-cyanopyrrolidin-1-yl]-5-(ethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate is CCOC(=O)N[C@H](CCCCNC(=O)COCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@@H]1C#N.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-[2-[2-[[(5R)-6-[(2R)-2-cyanopyrrolidin-1-yl]-5-(ethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate?

The InChIKey is CWHGXSJQGOYVQM-OOWIMERYSA-N. The full InChI is InChI=1S/C35H45N5O8/c1-2-47-35(44)39-31(33(42)40-18-9-10-25(40)22-36)15-7-8-16-37-32(41)24-46-21-20-45-19-17-38-34(43)48-23-30-28-13-5-3-11-26(28)27-12-4-6-14-29(27)30/h3-6,11-14,25,30-31H,2,7-10,15-21,23-24H2,1H3,(H,37,41)(H,38,43)(H,39,44)/t25-,31-/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[2-[2-[2-[[(5R)-6-[(2R)-2-cyanopyrrolidin-1-yl]-5-(ethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate?

9H-fluoren-9-ylmethyl N-[2-[2-[2-[[(5R)-6-[(2R)-2-cyanopyrrolidin-1-yl]-5-(ethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate has a molecular weight of 663.77 g/mol, XLogP of 3.47, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[2-[2-[2-[[(5R)-6-[(2R)-2-cyanopyrrolidin-1-yl]-5-(ethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 59574068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).