2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[5-[2-[2-[[5-[[6-(6-methyl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C74H112N20O22 — CID 158829433

About 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[5-[2-[2-[[5-[[6-(6-methyl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[5-[2-[2-[[5-[[6-(6-methyl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 158829433) has the molecular formula C74H112N20O22 and a molecular weight of 1633.83 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[5-[2-[2-[[5-[[6-(6-methyl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[5-[2-[2-[[5-[[6-(6-methyl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 158829433
• Molecular Formula: C74H112N20O22
• Molecular Weight: 1633.83 g/mol
• Exact Mass: 1632.83
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[5-[2-[2-[[5-[[6-(6-methyl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: Cc1nnc(-c2ccc(NC(=O)CCCC(=O)NCCOCCOCCCC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cn2)nn1.O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCOCCOCCCC(=O)CCCC(=O)CCc2ccc(-c3nncnn3)cc2)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C38H57N9O11.C36H55N11O11/c48-32(3-1-4-33(49)11-8-30-6-9-31(10-7-30)38-42-40-29-41-43-38)5-2-21-57-23-24-58-22-12-39-34(50)25-44-13-15-45(26-35(51)52)17-19-47(28-37(55)56)20-18-46(16-14-44)27-36(53)54;1-27-40-42-36(43-41-27)30-8-7-28(22-38-30)39-32(50)6-2-5-31(49)37-9-19-58-21-20-57-18-3-4-29(48)23-44-10-12-45(24-33(51)52)14-16-47(26-35(55)56)17-15-46(13-11-44)25-34(53)54/h6-7,9-10,29H,1-5,8,11-28H2,(H,39,50)(H,51,52)(H,53,54)(H,55,56);7-8,22H,2-6,9-21,23-26H2,1H3,(H,37,49)(H,39,50)(H,51,52)(H,53,54)(H,55,56)
• InChIKey: IWVYVYPLSWNCHX-UHFFFAOYSA-N
• XLogP: -1.70
• TPSA: 541.16 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 50
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1633.83
LogP ≤ 5	-1.70
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[5-[2-[2-[[5-[[6-(6-methyl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[5-[2-[2-[[5-[[6-(6-methyl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 158829433) is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[5-[2-[2-[[5-[[6-(6-methyl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[5-[2-[2-[[5-[[6-(6-methyl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[5-[2-[2-[[5-[[6-(6-methyl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is Cc1nnc(-c2ccc(NC(=O)CCCC(=O)NCCOCCOCCCC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cn2)nn1.O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCOCCOCCCC(=O)CCCC(=O)CCc2ccc(-c3nncnn3)cc2)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[5-[2-[2-[[5-[[6-(6-methyl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is IWVYVYPLSWNCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N9O11.C36H55N11O11/c48-32(3-1-4-33(49)11-8-30-6-9-31(10-7-30)38-42-40-29-41-43-38)5-2-21-57-23-24-58-22-12-39-34(50)25-44-13-15-45(26-35(51)52)17-19-47(28-37(55)56)20-18-46(16-14-44)27-36(53)54;1-27-40-42-36(43-41-27)30-8-7-28(22-38-30)39-32(50)6-2-5-31(49)37-9-19-58-21-20-57-18-3-4-29(48)23-44-10-12-45(24-33(51)52)14-16-47(26-35(55)56)17-15-46(13-11-44)25-34(53)54/h6-7,9-10,29H,1-5,8,11-28H2,(H,39,50)(H,51,52)(H,53,54)(H,55,56);7-8,22H,2-6,9-21,23-26H2,1H3,(H,37,49)(H,39,50)(H,51,52)(H,53,54)(H,55,56).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[5-[2-[2-[[5-[[6-(6-methyl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[5-[2-[2-[[5-[[6-(6-methyl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1633.83 g/mol, XLogP of -1.70, 50 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[5-[2-[2-[[5-[[6-(6-methyl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 158829433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).