2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]acetyl]amino]phenyl]propyl]amino]acetic acid

C33H47N7O13S — CID 46912289

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]acetyl]amino]phenyl]propyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]acetyl]amino]phenyl]propyl]amino]acetic acid (PubChem CID 46912289) has the molecular formula C33H47N7O13S and a molecular weight of 781.84 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]acetyl]amino]phenyl]propyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]acetyl]amino]phenyl]propyl]amino]acetic acid
• PubChem CID: 46912289
• Molecular Formula: C33H47N7O13S
• Molecular Weight: 781.84 g/mol
• Exact Mass: 781.30
• IUPAC Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]acetyl]amino]phenyl]propyl]amino]acetic acid
• SMILES: O=C(O)CN(CCN(CC(=O)O)CC(Cc1ccc(NC(=O)CNC(=O)CCCCC2SCC3NC(=O)NC32)cc1)N(CC(=O)O)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C33H47N7O13S/c41-25(4-2-1-3-24-32-23(19-54-24)36-33(53)37-32)34-12-26(42)35-21-7-5-20(6-8-21)11-22(40(17-30(49)50)18-31(51)52)13-38(14-27(43)44)9-10-39(15-28(45)46)16-29(47)48/h5-8,22-24,32H,1-4,9-19H2,(H,34,41)(H,35,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H2,36,37,53)
• InChIKey: GNBSMLONDFAEMW-UHFFFAOYSA-N
• XLogP: -1.29
• TPSA: 295.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.84
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]acetyl]amino]phenyl]propyl]amino]acetic acid?

The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]acetyl]amino]phenyl]propyl]amino]acetic acid (CID 46912289) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]acetyl]amino]phenyl]propyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]acetyl]amino]phenyl]propyl]amino]acetic acid?

The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]acetyl]amino]phenyl]propyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(Cc1ccc(NC(=O)CNC(=O)CCCCC2SCC3NC(=O)NC32)cc1)N(CC(=O)O)CC(=O)O)CC(=O)O.

What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]acetyl]amino]phenyl]propyl]amino]acetic acid?

The InChIKey is GNBSMLONDFAEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N7O13S/c41-25(4-2-1-3-24-32-23(19-54-24)36-33(53)37-32)34-12-26(42)35-21-7-5-20(6-8-21)11-22(40(17-30(49)50)18-31(51)52)13-38(14-27(43)44)9-10-39(15-28(45)46)16-29(47)48/h5-8,22-24,32H,1-4,9-19H2,(H,34,41)(H,35,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H2,36,37,53).

What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]acetyl]amino]phenyl]propyl]amino]acetic acid?

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]acetyl]amino]phenyl]propyl]amino]acetic acid has a molecular weight of 781.84 g/mol, XLogP of -1.29, 26 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]acetyl]amino]phenyl]propyl]amino]acetic acid is sourced from PubChem (CID 46912289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).