2-[2-[2-[2-[bis(carboxymethyl)amino]-5-fluorophenoxy]ethoxy]-N-(carboxymethyl)-4-[[5-oxo-5-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]pentanoyl]amino]anilino]acetic acid

C39H50FN7O14S — CID 24803527

About 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-fluorophenoxy]ethoxy]-N-(carboxymethyl)-4-[[5-oxo-5-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]pentanoyl]amino]anilino]acetic acid

2-[2-[2-[2-[bis(carboxymethyl)amino]-5-fluorophenoxy]ethoxy]-N-(carboxymethyl)-4-[[5-oxo-5-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]pentanoyl]amino]anilino]acetic acid (PubChem CID 24803527) has the molecular formula C39H50FN7O14S and a molecular weight of 891.93 g/mol. Its IUPAC name is 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-fluorophenoxy]ethoxy]-N-(carboxymethyl)-4-[[5-oxo-5-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]pentanoyl]amino]anilino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-fluorophenoxy]ethoxy]-N-(carboxymethyl)-4-[[5-oxo-5-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]pentanoyl]amino]anilino]acetic acid
• PubChem CID: 24803527
• Molecular Formula: C39H50FN7O14S
• Molecular Weight: 891.93 g/mol
• Exact Mass: 891.31
• IUPAC Name: 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-fluorophenoxy]ethoxy]-N-(carboxymethyl)-4-[[5-oxo-5-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]pentanoyl]amino]anilino]acetic acid
• SMILES: O=C(O)CN(CC(=O)O)c1ccc(F)cc1OCCOc1cc(NC(=O)CCCC(=O)NCCNC(=O)CCCCC2SCC3NC(=O)NC32)ccc1N(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C39H50FN7O14S/c40-23-8-10-26(46(18-34(51)52)19-35(53)54)28(16-23)60-14-15-61-29-17-24(9-11-27(29)47(20-36(55)56)21-37(57)58)43-33(50)7-3-6-32(49)42-13-12-41-31(48)5-2-1-4-30-38-25(22-62-30)44-39(59)45-38/h8-11,16-17,25,30,38H,1-7,12-15,18-22H2,(H,41,48)(H,42,49)(H,43,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H2,44,45,59)
• InChIKey: ZEXSGDJGUOHDIH-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 302.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.93
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-fluorophenoxy]ethoxy]-N-(carboxymethyl)-4-[[5-oxo-5-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]pentanoyl]amino]anilino]acetic acid?

The IUPAC name of 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-fluorophenoxy]ethoxy]-N-(carboxymethyl)-4-[[5-oxo-5-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]pentanoyl]amino]anilino]acetic acid (CID 24803527) is 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-fluorophenoxy]ethoxy]-N-(carboxymethyl)-4-[[5-oxo-5-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]pentanoyl]amino]anilino]acetic acid.

What is the SMILES notation for 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-fluorophenoxy]ethoxy]-N-(carboxymethyl)-4-[[5-oxo-5-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]pentanoyl]amino]anilino]acetic acid?

The canonical SMILES for 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-fluorophenoxy]ethoxy]-N-(carboxymethyl)-4-[[5-oxo-5-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]pentanoyl]amino]anilino]acetic acid is O=C(O)CN(CC(=O)O)c1ccc(F)cc1OCCOc1cc(NC(=O)CCCC(=O)NCCNC(=O)CCCCC2SCC3NC(=O)NC32)ccc1N(CC(=O)O)CC(=O)O.

What is the InChIKey of 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-fluorophenoxy]ethoxy]-N-(carboxymethyl)-4-[[5-oxo-5-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]pentanoyl]amino]anilino]acetic acid?

The InChIKey is ZEXSGDJGUOHDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50FN7O14S/c40-23-8-10-26(46(18-34(51)52)19-35(53)54)28(16-23)60-14-15-61-29-17-24(9-11-27(29)47(20-36(55)56)21-37(57)58)43-33(50)7-3-6-32(49)42-13-12-41-31(48)5-2-1-4-30-38-25(22-62-30)44-39(59)45-38/h8-11,16-17,25,30,38H,1-7,12-15,18-22H2,(H,41,48)(H,42,49)(H,43,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H2,44,45,59).

What are the key properties of 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-fluorophenoxy]ethoxy]-N-(carboxymethyl)-4-[[5-oxo-5-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]pentanoyl]amino]anilino]acetic acid?

2-[2-[2-[2-[bis(carboxymethyl)amino]-5-fluorophenoxy]ethoxy]-N-(carboxymethyl)-4-[[5-oxo-5-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]pentanoyl]amino]anilino]acetic acid has a molecular weight of 891.93 g/mol, XLogP of 1.30, 28 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-fluorophenoxy]ethoxy]-N-(carboxymethyl)-4-[[5-oxo-5-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]pentanoyl]amino]anilino]acetic acid is sourced from PubChem (CID 24803527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).