(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[3-[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]propanoic acid

C62H97N7O16 — CID 176802488

About (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[3-[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]propanoic acid

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[3-[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]propanoic acid (PubChem CID 176802488) has the molecular formula C62H97N7O16 and a molecular weight of 1196.49 g/mol. Its IUPAC name is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[3-[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[3-[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]propanoic acid
• PubChem CID: 176802488
• Molecular Formula: C62H97N7O16
• Molecular Weight: 1196.49 g/mol
• Exact Mass: 1195.70
• IUPAC Name: (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[3-[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]propanoic acid
• SMILES: CC(C)(C)OC(=O)CN1CCN(CC(=O)NCCOCCOCCOCCOCCC(=O)N2CCC(C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)CC2)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C62H97N7O16/c1-60(2,3)83-55(72)42-66-26-24-65(25-27-67(43-56(73)84-61(4,5)6)29-31-68(30-28-66)44-57(74)85-62(7,8)9)41-53(70)63-21-33-79-35-37-81-39-38-80-36-34-78-32-20-54(71)69-22-18-46(19-23-69)40-52(58(75)76)64-59(77)82-45-51-49-16-12-10-14-47(49)48-15-11-13-17-50(48)51/h10-17,46,51-52H,18-45H2,1-9H3,(H,63,70)(H,64,77)(H,75,76)/t52-/m1/s1
• InChIKey: LFOMAIQSKQNRQJ-OIVUAWODSA-N
• XLogP: 4.43
• TPSA: 253.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1196.49
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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 (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[3-[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]propanoic acid?

The IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[3-[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]propanoic acid (CID 176802488) is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[3-[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]propanoic acid.

What is the SMILES notation for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[3-[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]propanoic acid?

The canonical SMILES for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[3-[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]propanoic acid is CC(C)(C)OC(=O)CN1CCN(CC(=O)NCCOCCOCCOCCOCCC(=O)N2CCC(C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)CC2)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.

What is the InChIKey of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[3-[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]propanoic acid?

The InChIKey is LFOMAIQSKQNRQJ-OIVUAWODSA-N. The full InChI is InChI=1S/C62H97N7O16/c1-60(2,3)83-55(72)42-66-26-24-65(25-27-67(43-56(73)84-61(4,5)6)29-31-68(30-28-66)44-57(74)85-62(7,8)9)41-53(70)63-21-33-79-35-37-81-39-38-80-36-34-78-32-20-54(71)69-22-18-46(19-23-69)40-52(58(75)76)64-59(77)82-45-51-49-16-12-10-14-47(49)48-15-11-13-17-50(48)51/h10-17,46,51-52H,18-45H2,1-9H3,(H,63,70)(H,64,77)(H,75,76)/t52-/m1/s1.

What are the key properties of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[3-[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]propanoic acid?

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[3-[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]propanoic acid has a molecular weight of 1196.49 g/mol, XLogP of 4.43, 29 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[3-[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 176802488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).