2-[4,7-bis(carboxymethyl)-10-[2-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C28H47N7O9 — CID 171757938

About 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 171757938) has the molecular formula C28H47N7O9 and a molecular weight of 625.72 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]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-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 171757938
• Molecular Formula: C28H47N7O9
• Molecular Weight: 625.72 g/mol
• Exact Mass: 625.34
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CC(C)CCCNc1c(NCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c(=O)c1=O
• InChI: InChI=1S/C28H47N7O9/c1-20(2)4-3-5-30-25-26(28(44)27(25)43)31-7-6-29-21(36)16-32-8-10-33(17-22(37)38)12-14-35(19-24(41)42)15-13-34(11-9-32)18-23(39)40/h20,30-31H,3-19H2,1-2H3,(H,29,36)(H,37,38)(H,39,40)(H,41,42)
• InChIKey: WZRGEBXETZFXLL-UHFFFAOYSA-N
• XLogP: -1.87
• TPSA: 212.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	625.72
LogP ≤ 5	-1.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]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-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 171757938) is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]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-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]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-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)CCCNc1c(NCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c(=O)c1=O.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is WZRGEBXETZFXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N7O9/c1-20(2)4-3-5-30-25-26(28(44)27(25)43)31-7-6-29-21(36)16-32-8-10-33(17-22(37)38)12-14-35(19-24(41)42)15-13-34(11-9-32)18-23(39)40/h20,30-31H,3-19H2,1-2H3,(H,29,36)(H,37,38)(H,39,40)(H,41,42).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 625.72 g/mol, XLogP of -1.87, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 171757938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).