2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[3-[[4,6-dimethoxy-5-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]propanoylamino]ethyl-methylamino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C₄₇H₆₉N₁₁O₁₃ — CID 171804021

About 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[3-[[4,6-dimethoxy-5-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]propanoylamino]ethyl-methylamino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[3-[[4,6-dimethoxy-5-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]propanoylamino]ethyl-methylamino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 171804021) has the molecular formula C₄₇H₆₉N₁₁O₁₃ and a molecular weight of 996.13 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[3-[[4,6-dimethoxy-5-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]propanoylamino]ethyl-methylamino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[3-[[4,6-dimethoxy-5-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]propanoylamino]ethyl-methylamino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 171804021
• Molecular Formula: C₄₇H₆₉N₁₁O₁₃
• Molecular Weight: 996.13 g/mol
• Exact Mass: 995.51
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[3-[[4,6-dimethoxy-5-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]propanoylamino]ethyl-methylamino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: COc1nc(NCCC(=O)NCCN(C)CCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(cc2C)CCC3(C)C)o1
• InChI: InChI=1S/C47H69N11O13/c1-31-25-32-9-11-47(2,3)33(32)26-35(31)71-41-8-7-34(70-41)43(67)51-42-44(68-5)52-46(53-45(42)69-6)50-12-10-36(59)48-13-15-54(4)16-14-49-37(60)27-55-17-19-56(28-38(61)62)21-23-58(30-40(65)66)24-22-57(20-18-55)29-39(63)64/h7-8,25-26H,9-24,27-30H2,1-6H3,(H,48,59)(H,49,60)(H,51,67)(H,61,62)(H,63,64)(H,65,66)(H,50,52,53)
• InChIKey: HKYDTNWTZAKRAM-UHFFFAOYSA-N
• XLogP: 1.11
• TPSA: 294.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.13
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[3-[[4,6-dimethoxy-5-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]propanoylamino]ethyl-methylamino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[3-[[4,6-dimethoxy-5-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]propanoylamino]ethyl-methylamino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 171804021) is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[3-[[4,6-dimethoxy-5-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]propanoylamino]ethyl-methylamino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[3-[[4,6-dimethoxy-5-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]propanoylamino]ethyl-methylamino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[3-[[4,6-dimethoxy-5-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]propanoylamino]ethyl-methylamino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is COc1nc(NCCC(=O)NCCN(C)CCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(cc2C)CCC3(C)C)o1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[3-[[4,6-dimethoxy-5-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]propanoylamino]ethyl-methylamino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is HKYDTNWTZAKRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H69N11O13/c1-31-25-32-9-11-47(2,3)33(32)26-35(31)71-41-8-7-34(70-41)43(67)51-42-44(68-5)52-46(53-45(42)69-6)50-12-10-36(59)48-13-15-54(4)16-14-49-37(60)27-55-17-19-56(28-38(61)62)21-23-58(30-40(65)66)24-22-57(20-18-55)29-39(63)64/h7-8,25-26H,9-24,27-30H2,1-6H3,(H,48,59)(H,49,60)(H,51,67)(H,61,62)(H,63,64)(H,65,66)(H,50,52,53).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[3-[[4,6-dimethoxy-5-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]propanoylamino]ethyl-methylamino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[3-[[4,6-dimethoxy-5-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]propanoylamino]ethyl-methylamino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 996.13 g/mol, XLogP of 1.11, 24 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[3-[[4,6-dimethoxy-5-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]propanoylamino]ethyl-methylamino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 171804021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171804021 — identifiers, structure, computed properties (public domain)

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