2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid

C49H74N6O11 — CID 88579622

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid (PubChem CID 88579622) has the molecular formula C49H74N6O11 and a molecular weight of 923.16 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid
• PubChem CID: 88579622
• Molecular Formula: C49H74N6O11
• Molecular Weight: 923.16 g/mol
• Exact Mass: 922.54
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid
• SMILES: CC(C)(C)OC(=O)CN1CCN(CC(=O)NCCCCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C49H74N6O11/c1-47(2,3)64-42(57)31-53-24-22-52(23-25-54(32-43(58)65-48(4,5)6)27-29-55(28-26-53)33-44(59)66-49(7,8)9)30-41(56)50-21-15-14-20-40(45(60)61)51-46(62)63-34-39-37-18-12-10-16-35(37)36-17-11-13-19-38(36)39/h10-13,16-19,39-40H,14-15,20-34H2,1-9H3,(H,50,56)(H,51,62)(H,60,61)
• InChIKey: ILBBUDAYWABEFI-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 196.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.16
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid?

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid (CID 88579622) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid.

What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid?

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid is CC(C)(C)OC(=O)CN1CCN(CC(=O)NCCCCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.

What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid?

The InChIKey is ILBBUDAYWABEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H74N6O11/c1-47(2,3)64-42(57)31-53-24-22-52(23-25-54(32-43(58)65-48(4,5)6)27-29-55(28-26-53)33-44(59)66-49(7,8)9)30-41(56)50-21-15-14-20-40(45(60)61)51-46(62)63-34-39-37-18-12-10-16-35(37)36-17-11-13-19-38(36)39/h10-13,16-19,39-40H,14-15,20-34H2,1-9H3,(H,50,56)(H,51,62)(H,60,61).

What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid?

2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid has a molecular weight of 923.16 g/mol, XLogP of 4.51, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid is sourced from PubChem (CID 88579622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).