2-[4,8,11-tris(carboxymethyl)-6-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid

C41H64N8O11S — CID 59068313

IUPAC2-[4,8,11-tris(carboxymethyl)-6-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(CC(=O)O)CCN(CC(=O)O)CC(Cc2ccc(NC(=O)CCCCCNC(=O)CCCCC3SCC4NC(=O)NC43)cc2)CN(CC(=O)O)CC1
InChIInChI=1S/C41H64N8O11S/c50-34(8-4-3-7-33-40-32(28-61-33)44-41(60)45-40)42-14-5-1-2-9-35(51)43-31-12-10-29(11-13-31)21-30-22-48(26-38(56)57)19-17-46(24-36(52)53)15-6-16-47(25-37(54)55)18-20-49(23-30)27-39(58)59/h10-13,30,32-33,40H,1-9,14-28H2,(H,42,50)(H,43,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H2,44,45,60)
InChIKeyQFELZAQKQBRWAN-UHFFFAOYSA-N
MW877.07 g/mol
LogP1.14
Rot. Bonds22

About 2-[4,8,11-tris(carboxymethyl)-6-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid

2-[4,8,11-tris(carboxymethyl)-6-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (PubChem CID 59068313) has the molecular formula C41H64N8O11S and a molecular weight of 877.07 g/mol. Its IUPAC name is 2-[4,8,11-tris(carboxymethyl)-6-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,8,11-tris(carboxymethyl)-6-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
PubChem CID59068313
Molecular FormulaC41H64N8O11S
Molecular Weight877.07 g/mol
Exact Mass876.44
IUPAC Name2-[4,8,11-tris(carboxymethyl)-6-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(CC(=O)O)CCN(CC(=O)O)CC(Cc2ccc(NC(=O)CCCCCNC(=O)CCCCC3SCC4NC(=O)NC43)cc2)CN(CC(=O)O)CC1
InChIInChI=1S/C41H64N8O11S/c50-34(8-4-3-7-33-40-32(28-61-33)44-41(60)45-40)42-14-5-1-2-9-35(51)43-31-12-10-29(11-13-31)21-30-22-48(26-38(56)57)19-17-46(24-36(52)53)15-6-16-47(25-37(54)55)18-20-49(23-30)27-39(58)59/h10-13,30,32-33,40H,1-9,14-28H2,(H,42,50)(H,43,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H2,44,45,60)
InChIKeyQFELZAQKQBRWAN-UHFFFAOYSA-N
XLogP1.14
TPSA261.49 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.07
LogP ≤ 51.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[4,8,11-tris(carboxymethyl)-6-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4,8,11-tris(carboxymethyl)-6-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The IUPAC name of 2-[4,8,11-tris(carboxymethyl)-6-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (CID 59068313) is 2-[4,8,11-tris(carboxymethyl)-6-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,8,11-tris(carboxymethyl)-6-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The canonical SMILES for 2-[4,8,11-tris(carboxymethyl)-6-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is O=C(O)CN1CCCN(CC(=O)O)CCN(CC(=O)O)CC(Cc2ccc(NC(=O)CCCCCNC(=O)CCCCC3SCC4NC(=O)NC43)cc2)CN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,8,11-tris(carboxymethyl)-6-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The InChIKey is QFELZAQKQBRWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64N8O11S/c50-34(8-4-3-7-33-40-32(28-61-33)44-41(60)45-40)42-14-5-1-2-9-35(51)43-31-12-10-29(11-13-31)21-30-22-48(26-38(56)57)19-17-46(24-36(52)53)15-6-16-47(25-37(54)55)18-20-49(23-30)27-39(58)59/h10-13,30,32-33,40H,1-9,14-28H2,(H,42,50)(H,43,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H2,44,45,60).
What are the key properties of 2-[4,8,11-tris(carboxymethyl)-6-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
2-[4,8,11-tris(carboxymethyl)-6-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid has a molecular weight of 877.07 g/mol, XLogP of 1.14, 22 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,8,11-tris(carboxymethyl)-6-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is sourced from PubChem (CID 59068313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).