2-[4,7,10-tris(carboxymethyl)-6-[[4-[6-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butyl-[6-oxo-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]hexyl]amino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C67H103N13O19S — CID 23539836

About 2-[4,7,10-tris(carboxymethyl)-6-[[4-[6-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butyl-[6-oxo-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]hexyl]amino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7,10-tris(carboxymethyl)-6-[[4-[6-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butyl-[6-oxo-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]hexyl]amino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 23539836) has the molecular formula C67H103N13O19S and a molecular weight of 1426.70 g/mol. Its IUPAC name is 2-[4,7,10-tris(carboxymethyl)-6-[[4-[6-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butyl-[6-oxo-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]hexyl]amino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7,10-tris(carboxymethyl)-6-[[4-[6-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butyl-[6-oxo-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]hexyl]amino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 23539836
• Molecular Formula: C67H103N13O19S
• Molecular Weight: 1426.70 g/mol
• Exact Mass: 1425.72
• IUPAC Name: 2-[4,7,10-tris(carboxymethyl)-6-[[4-[6-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butyl-[6-oxo-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]hexyl]amino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(NC(=O)CCCCCN(CCCCCC(=O)Nc3ccc(CC4CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN4CC(=O)O)cc3)CCCCC3SCC4NC(=O)NC43)cc2)CN(CC(=O)O)CC1
• InChI: InChI=1S/C67H103N13O19S/c81-56(68-50-16-12-48(13-17-50)35-52-37-77(43-62(91)92)29-27-73(39-58(83)84)23-25-75(41-60(87)88)31-33-79(52)45-64(95)96)10-3-1-6-20-72(22-8-5-9-55-66-54(47-100-55)70-67(99)71-66)21-7-2-4-11-57(82)69-51-18-14-49(15-19-51)36-53-38-78(44-63(93)94)30-28-74(40-59(85)86)24-26-76(42-61(89)90)32-34-80(53)46-65(97)98/h12-19,52-55,66H,1-11,20-47H2,(H,68,81)(H,69,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H2,70,71,99)
• InChIKey: HCRGRBDNRWZJFG-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 426.89 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 39
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1426.70
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

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-[4,7,10-tris(carboxymethyl)-6-[[4-[6-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butyl-[6-oxo-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]hexyl]amino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7,10-tris(carboxymethyl)-6-[[4-[6-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butyl-[6-oxo-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]hexyl]amino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 23539836) is 2-[4,7,10-tris(carboxymethyl)-6-[[4-[6-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butyl-[6-oxo-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]hexyl]amino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7,10-tris(carboxymethyl)-6-[[4-[6-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butyl-[6-oxo-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]hexyl]amino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7,10-tris(carboxymethyl)-6-[[4-[6-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butyl-[6-oxo-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]hexyl]amino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(NC(=O)CCCCCN(CCCCCC(=O)Nc3ccc(CC4CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN4CC(=O)O)cc3)CCCCC3SCC4NC(=O)NC43)cc2)CN(CC(=O)O)CC1.

What is the InChIKey of 2-[4,7,10-tris(carboxymethyl)-6-[[4-[6-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butyl-[6-oxo-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]hexyl]amino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is HCRGRBDNRWZJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H103N13O19S/c81-56(68-50-16-12-48(13-17-50)35-52-37-77(43-62(91)92)29-27-73(39-58(83)84)23-25-75(41-60(87)88)31-33-79(52)45-64(95)96)10-3-1-6-20-72(22-8-5-9-55-66-54(47-100-55)70-67(99)71-66)21-7-2-4-11-57(82)69-51-18-14-49(15-19-51)36-53-38-78(44-63(93)94)30-28-74(40-59(85)86)24-26-76(42-61(89)90)32-34-80(53)46-65(97)98/h12-19,52-55,66H,1-11,20-47H2,(H,68,81)(H,69,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H2,70,71,99).

What are the key properties of 2-[4,7,10-tris(carboxymethyl)-6-[[4-[6-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butyl-[6-oxo-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]hexyl]amino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7,10-tris(carboxymethyl)-6-[[4-[6-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butyl-[6-oxo-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]hexyl]amino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1426.70 g/mol, XLogP of 0.96, 39 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7,10-tris(carboxymethyl)-6-[[4-[6-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butyl-[6-oxo-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]hexyl]amino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 23539836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).