2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[6-[[2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]acetyl]amino]hexylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid

C38H52N8O12 — CID 59085159

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[6-[[2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]acetyl]amino]hexylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[6-[[2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]acetyl]amino]hexylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (PubChem CID 59085159) has the molecular formula C38H52N8O12 and a molecular weight of 812.88 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[6-[[2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]acetyl]amino]hexylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[6-[[2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]acetyl]amino]hexylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 59085159
• Molecular Formula: C38H52N8O12
• Molecular Weight: 812.88 g/mol
• Exact Mass: 812.37
• IUPAC Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[6-[[2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]acetyl]amino]hexylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
• SMILES: COc1cc2ncnc(Nc3ccc(CC(=O)NCCCCCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc3)c2cc1OC
• InChI: InChI=1S/C38H52N8O12/c1-57-30-18-28-29(19-31(30)58-2)41-25-42-38(28)43-27-9-7-26(8-10-27)17-32(47)39-11-5-3-4-6-12-40-33(48)20-45(22-35(51)52)15-13-44(21-34(49)50)14-16-46(23-36(53)54)24-37(55)56/h7-10,18-19,25H,3-6,11-17,20-24H2,1-2H3,(H,39,47)(H,40,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,41,42,43)
• InChIKey: PXGMASYNNWSABT-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 273.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.88
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[6-[[2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]acetyl]amino]hexylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[6-[[2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]acetyl]amino]hexylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (CID 59085159) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[6-[[2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]acetyl]amino]hexylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[6-[[2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]acetyl]amino]hexylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[6-[[2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]acetyl]amino]hexylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is COc1cc2ncnc(Nc3ccc(CC(=O)NCCCCCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc3)c2cc1OC.

What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[6-[[2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]acetyl]amino]hexylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The InChIKey is PXGMASYNNWSABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N8O12/c1-57-30-18-28-29(19-31(30)58-2)41-25-42-38(28)43-27-9-7-26(8-10-27)17-32(47)39-11-5-3-4-6-12-40-33(48)20-45(22-35(51)52)15-13-44(21-34(49)50)14-16-46(23-36(53)54)24-37(55)56/h7-10,18-19,25H,3-6,11-17,20-24H2,1-2H3,(H,39,47)(H,40,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,41,42,43).

What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[6-[[2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]acetyl]amino]hexylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[6-[[2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]acetyl]amino]hexylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid has a molecular weight of 812.88 g/mol, XLogP of 0.97, 29 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[6-[[2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]acetyl]amino]hexylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 59085159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).