2-[4,7-bis(carboxymethyl)-10-[2-[[4-(isoquinolin-1-ylmethylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C34H43N7O8 — CID 145374587

About 2-[4,7-bis(carboxymethyl)-10-[2-[[4-(isoquinolin-1-ylmethylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[[4-(isoquinolin-1-ylmethylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 145374587) has the molecular formula C34H43N7O8 and a molecular weight of 677.76 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[4-(isoquinolin-1-ylmethylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[4-(isoquinolin-1-ylmethylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 145374587
• Molecular Formula: C34H43N7O8
• Molecular Weight: 677.76 g/mol
• Exact Mass: 677.32
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[4-(isoquinolin-1-ylmethylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCc2ccc(C(=O)NCc3nccc4ccccc34)cc2)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C34H43N7O8/c42-30(36-19-25-5-7-27(8-6-25)34(49)37-20-29-28-4-2-1-3-26(28)9-10-35-29)21-38-11-13-39(22-31(43)44)15-17-41(24-33(47)48)18-16-40(14-12-38)23-32(45)46/h1-10H,11-24H2,(H,36,42)(H,37,49)(H,43,44)(H,45,46)(H,47,48)
• InChIKey: ATTNLEKKGDVWMP-UHFFFAOYSA-N
• XLogP: 0.26
• TPSA: 195.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.76
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[4-(isoquinolin-1-ylmethylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[4-(isoquinolin-1-ylmethylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 145374587) is 2-[4,7-bis(carboxymethyl)-10-[2-[[4-(isoquinolin-1-ylmethylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[[4-(isoquinolin-1-ylmethylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[4-(isoquinolin-1-ylmethylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCc2ccc(C(=O)NCc3nccc4ccccc34)cc2)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[4-(isoquinolin-1-ylmethylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is ATTNLEKKGDVWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N7O8/c42-30(36-19-25-5-7-27(8-6-25)34(49)37-20-29-28-4-2-1-3-26(28)9-10-35-29)21-38-11-13-39(22-31(43)44)15-17-41(24-33(47)48)18-16-40(14-12-38)23-32(45)46/h1-10H,11-24H2,(H,36,42)(H,37,49)(H,43,44)(H,45,46)(H,47,48).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[4-(isoquinolin-1-ylmethylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[[4-(isoquinolin-1-ylmethylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 677.76 g/mol, XLogP of 0.26, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[4-(isoquinolin-1-ylmethylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 145374587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).