2-[4-(carboxymethyl)-7,10-bis(hydroxymethyl)-3-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C37H60N8O9S — CID 21299905

About 2-[4-(carboxymethyl)-7,10-bis(hydroxymethyl)-3-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-(carboxymethyl)-7,10-bis(hydroxymethyl)-3-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 21299905) has the molecular formula C37H60N8O9S and a molecular weight of 793.00 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7,10-bis(hydroxymethyl)-3-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(carboxymethyl)-7,10-bis(hydroxymethyl)-3-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 21299905
• Molecular Formula: C37H60N8O9S
• Molecular Weight: 793.00 g/mol
• Exact Mass: 792.42
• IUPAC Name: 2-[4-(carboxymethyl)-7,10-bis(hydroxymethyl)-3-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: O=C(O)CN1CCN(CO)CCN(CO)CCN(CC(=O)O)C(Cc2ccc(NC(=O)CCCCCNC(=O)CCCCC3SCC4NC(=O)NC43)cc2)C1
• InChI: InChI=1S/C37H60N8O9S/c46-25-42-14-15-43(26-47)18-19-45(23-35(52)53)29(21-44(17-16-42)22-34(50)51)20-27-9-11-28(12-10-27)39-33(49)8-2-1-5-13-38-32(48)7-4-3-6-31-36-30(24-55-31)40-37(54)41-36/h9-12,29-31,36,46-47H,1-8,13-26H2,(H,38,48)(H,39,49)(H,50,51)(H,52,53)(H2,40,41,54)
• InChIKey: WBUKOKKKKZGFAI-UHFFFAOYSA-N
• XLogP: 0.23
• TPSA: 227.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.00
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	8
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-[4-(carboxymethyl)-7,10-bis(hydroxymethyl)-3-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-(carboxymethyl)-7,10-bis(hydroxymethyl)-3-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 21299905) is 2-[4-(carboxymethyl)-7,10-bis(hydroxymethyl)-3-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-(carboxymethyl)-7,10-bis(hydroxymethyl)-3-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-(carboxymethyl)-7,10-bis(hydroxymethyl)-3-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CO)CCN(CO)CCN(CC(=O)O)C(Cc2ccc(NC(=O)CCCCCNC(=O)CCCCC3SCC4NC(=O)NC43)cc2)C1.

What is the InChIKey of 2-[4-(carboxymethyl)-7,10-bis(hydroxymethyl)-3-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is WBUKOKKKKZGFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60N8O9S/c46-25-42-14-15-43(26-47)18-19-45(23-35(52)53)29(21-44(17-16-42)22-34(50)51)20-27-9-11-28(12-10-27)39-33(49)8-2-1-5-13-38-32(48)7-4-3-6-31-36-30(24-55-31)40-37(54)41-36/h9-12,29-31,36,46-47H,1-8,13-26H2,(H,38,48)(H,39,49)(H,50,51)(H,52,53)(H2,40,41,54).

What are the key properties of 2-[4-(carboxymethyl)-7,10-bis(hydroxymethyl)-3-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-(carboxymethyl)-7,10-bis(hydroxymethyl)-3-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 793.00 g/mol, XLogP of 0.23, 20 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(carboxymethyl)-7,10-bis(hydroxymethyl)-3-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 21299905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).