2-[4,7,10-tris[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C79H100N10O17 — CID 118103272

About 2-[4,7,10-tris[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7,10-tris[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 118103272) has the molecular formula C79H100N10O17 and a molecular weight of 1461.72 g/mol. Its IUPAC name is 2-[4,7,10-tris[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7,10-tris[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 118103272
• Molecular Formula: C79H100N10O17
• Molecular Weight: 1461.72 g/mol
• Exact Mass: 1460.73
• IUPAC Name: 2-[4,7,10-tris[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: O=C(O)CN1CCN(CC(=O)NCCOCCOCCNC(=O)OCC2c3ccccc3-c3ccccc32)CCN(CC(=O)NCCOCCOCCNC(=O)OCC2c3ccccc3-c3ccccc32)CCN(CC(=O)NCCOCCOCCNC(=O)OCC2c3ccccc3-c3ccccc32)CC1
• InChI: InChI=1S/C79H100N10O17/c90-73(80-25-39-98-45-48-101-42-28-83-77(95)104-55-70-64-19-7-1-13-58(64)59-14-2-8-20-65(59)70)51-86-31-33-87(52-74(91)81-26-40-99-46-49-102-43-29-84-78(96)105-56-71-66-21-9-3-15-60(66)61-16-4-10-22-67(61)71)35-37-89(54-76(93)94)38-36-88(34-32-86)53-75(92)82-27-41-100-47-50-103-44-30-85-79(97)106-57-72-68-23-11-5-17-62(68)63-18-6-12-24-69(63)72/h1-24,70-72H,25-57H2,(H,80,90)(H,81,91)(H,82,92)(H,83,95)(H,84,96)(H,85,97)(H,93,94)
• InChIKey: QJKOZMOSAZJZQK-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 307.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 41
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1461.72
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

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-[4,7,10-tris[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7,10-tris[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 118103272) is 2-[4,7,10-tris[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7,10-tris[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7,10-tris[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)NCCOCCOCCNC(=O)OCC2c3ccccc3-c3ccccc32)CCN(CC(=O)NCCOCCOCCNC(=O)OCC2c3ccccc3-c3ccccc32)CCN(CC(=O)NCCOCCOCCNC(=O)OCC2c3ccccc3-c3ccccc32)CC1.

What is the InChIKey of 2-[4,7,10-tris[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is QJKOZMOSAZJZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H100N10O17/c90-73(80-25-39-98-45-48-101-42-28-83-77(95)104-55-70-64-19-7-1-13-58(64)59-14-2-8-20-65(59)70)51-86-31-33-87(52-74(91)81-26-40-99-46-49-102-43-29-84-78(96)105-56-71-66-21-9-3-15-60(66)61-16-4-10-22-67(61)71)35-37-89(54-76(93)94)38-36-88(34-32-86)53-75(92)82-27-41-100-47-50-103-44-30-85-79(97)106-57-72-68-23-11-5-17-62(68)63-18-6-12-24-69(63)72/h1-24,70-72H,25-57H2,(H,80,90)(H,81,91)(H,82,92)(H,83,95)(H,84,96)(H,85,97)(H,93,94).

What are the key properties of 2-[4,7,10-tris[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7,10-tris[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1461.72 g/mol, XLogP of 5.36, 41 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7,10-tris[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 118103272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).