2-[4,7,10-tris(carboxymethyl)-6-[[4-[[2-[carboxymethyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C37H54N8O13S — CID 23539832

IUPAC2-[4,7,10-tris(carboxymethyl)-6-[[4-[[2-[carboxymethyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(NC(=O)CN(CC(=O)O)C(=O)CCCCC3SCC4NC(=O)NC43)cc2)CN(CC(=O)O)CC1
InChIInChI=1S/C37H54N8O13S/c46-29(17-45(22-35(56)57)30(47)4-2-1-3-28-36-27(23-59-28)39-37(58)40-36)38-25-7-5-24(6-8-25)15-26-16-43(20-33(52)53)12-11-41(18-31(48)49)9-10-42(19-32(50)51)13-14-44(26)21-34(54)55/h5-8,26-28,36H,1-4,9-23H2,(H,38,46)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H2,39,40,58)
InChIKeyVLQYXQAABZKOHX-UHFFFAOYSA-N
MW850.95 g/mol
LogP-1.26
Rot. Bonds20

About 2-[4,7,10-tris(carboxymethyl)-6-[[4-[[2-[carboxymethyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7,10-tris(carboxymethyl)-6-[[4-[[2-[carboxymethyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 23539832) has the molecular formula C37H54N8O13S and a molecular weight of 850.95 g/mol. Its IUPAC name is 2-[4,7,10-tris(carboxymethyl)-6-[[4-[[2-[carboxymethyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7,10-tris(carboxymethyl)-6-[[4-[[2-[carboxymethyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID23539832
Molecular FormulaC37H54N8O13S
Molecular Weight850.95 g/mol
Exact Mass850.35
IUPAC Name2-[4,7,10-tris(carboxymethyl)-6-[[4-[[2-[carboxymethyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(NC(=O)CN(CC(=O)O)C(=O)CCCCC3SCC4NC(=O)NC43)cc2)CN(CC(=O)O)CC1
InChIInChI=1S/C37H54N8O13S/c46-29(17-45(22-35(56)57)30(47)4-2-1-3-28-36-27(23-59-28)39-37(58)40-36)38-25-7-5-24(6-8-25)15-26-16-43(20-33(52)53)12-11-41(18-31(48)49)9-10-42(19-32(50)51)13-14-44(26)21-34(54)55/h5-8,26-28,36H,1-4,9-23H2,(H,38,46)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H2,39,40,58)
InChIKeyVLQYXQAABZKOHX-UHFFFAOYSA-N
XLogP-1.26
TPSA290.00 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.95
LogP ≤ 5-1.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[4,7,10-tris(carboxymethyl)-6-[[4-[[2-[carboxymethyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7,10-tris(carboxymethyl)-6-[[4-[[2-[carboxymethyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7,10-tris(carboxymethyl)-6-[[4-[[2-[carboxymethyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 23539832) is 2-[4,7,10-tris(carboxymethyl)-6-[[4-[[2-[carboxymethyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]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-[[2-[carboxymethyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7,10-tris(carboxymethyl)-6-[[4-[[2-[carboxymethyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]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)CN(CC(=O)O)C(=O)CCCCC3SCC4NC(=O)NC43)cc2)CN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7,10-tris(carboxymethyl)-6-[[4-[[2-[carboxymethyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is VLQYXQAABZKOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N8O13S/c46-29(17-45(22-35(56)57)30(47)4-2-1-3-28-36-27(23-59-28)39-37(58)40-36)38-25-7-5-24(6-8-25)15-26-16-43(20-33(52)53)12-11-41(18-31(48)49)9-10-42(19-32(50)51)13-14-44(26)21-34(54)55/h5-8,26-28,36H,1-4,9-23H2,(H,38,46)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H2,39,40,58).
What are the key properties of 2-[4,7,10-tris(carboxymethyl)-6-[[4-[[2-[carboxymethyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7,10-tris(carboxymethyl)-6-[[4-[[2-[carboxymethyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 850.95 g/mol, XLogP of -1.26, 20 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7,10-tris(carboxymethyl)-6-[[4-[[2-[carboxymethyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 23539832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).