2-[4,7-bis(carboxymethyl)-10-[6-[13-[6-[4-[2-(dimethylamino)ethylcarbamoyl]anilino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-2-oxohexyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C52H69N11O10 — CID 162293110

About 2-[4,7-bis(carboxymethyl)-10-[6-[13-[6-[4-[2-(dimethylamino)ethylcarbamoyl]anilino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-2-oxohexyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[6-[13-[6-[4-[2-(dimethylamino)ethylcarbamoyl]anilino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-2-oxohexyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 162293110) has the molecular formula C52H69N11O10 and a molecular weight of 1008.19 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[6-[13-[6-[4-[2-(dimethylamino)ethylcarbamoyl]anilino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-2-oxohexyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[6-[13-[6-[4-[2-(dimethylamino)ethylcarbamoyl]anilino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-2-oxohexyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 162293110
• Molecular Formula: C52H69N11O10
• Molecular Weight: 1008.19 g/mol
• Exact Mass: 1007.52
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[6-[13-[6-[4-[2-(dimethylamino)ethylcarbamoyl]anilino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-2-oxohexyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CN(C)CCNC(=O)c1ccc(NC(=O)CCCCC(=O)N2Cc3ccccc3-c3nnn(CCCCC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)c3-c3ccccc32)cc1
• InChI: InChI=1S/C52H69N11O10/c1-57(2)24-22-53-52(73)38-18-20-40(21-19-38)54-45(65)16-7-8-17-46(66)62-33-39-11-3-4-13-42(39)50-51(43-14-5-6-15-44(43)62)63(56-55-50)23-10-9-12-41(64)34-58-25-27-59(35-47(67)68)29-31-61(37-49(71)72)32-30-60(28-26-58)36-48(69)70/h3-6,11,13-15,18-21H,7-10,12,16-17,22-37H2,1-2H3,(H,53,73)(H,54,65)(H,67,68)(H,69,70)(H,71,72)
• InChIKey: RIJPMODKOFWFSD-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 254.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.19
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-[6-[13-[6-[4-[2-(dimethylamino)ethylcarbamoyl]anilino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-2-oxohexyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[6-[13-[6-[4-[2-(dimethylamino)ethylcarbamoyl]anilino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-2-oxohexyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 162293110) is 2-[4,7-bis(carboxymethyl)-10-[6-[13-[6-[4-[2-(dimethylamino)ethylcarbamoyl]anilino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-2-oxohexyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[6-[13-[6-[4-[2-(dimethylamino)ethylcarbamoyl]anilino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-2-oxohexyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[6-[13-[6-[4-[2-(dimethylamino)ethylcarbamoyl]anilino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-2-oxohexyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CN(C)CCNC(=O)c1ccc(NC(=O)CCCCC(=O)N2Cc3ccccc3-c3nnn(CCCCC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)c3-c3ccccc32)cc1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[6-[13-[6-[4-[2-(dimethylamino)ethylcarbamoyl]anilino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-2-oxohexyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is RIJPMODKOFWFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H69N11O10/c1-57(2)24-22-53-52(73)38-18-20-40(21-19-38)54-45(65)16-7-8-17-46(66)62-33-39-11-3-4-13-42(39)50-51(43-14-5-6-15-44(43)62)63(56-55-50)23-10-9-12-41(64)34-58-25-27-59(35-47(67)68)29-31-61(37-49(71)72)32-30-60(28-26-58)36-48(69)70/h3-6,11,13-15,18-21H,7-10,12,16-17,22-37H2,1-2H3,(H,53,73)(H,54,65)(H,67,68)(H,69,70)(H,71,72).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[6-[13-[6-[4-[2-(dimethylamino)ethylcarbamoyl]anilino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-2-oxohexyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[6-[13-[6-[4-[2-(dimethylamino)ethylcarbamoyl]anilino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-2-oxohexyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1008.19 g/mol, XLogP of 3.16, 23 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[6-[13-[6-[4-[2-(dimethylamino)ethylcarbamoyl]anilino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-2-oxohexyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 162293110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).