4-[(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}ethyl)carbamoyl]-2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]butanoic acid

• ChemBase ID: 172863
• Molecular Formular: C32H42N12O6S
• Molecular Mass: 722.81768
• Monoisotopic Mass: 722.30709812
• SMILES: N(C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)CCNC(=O)CCC(NC(=O)c1ccc(cc1)N(Cc1nc2c(nc1)nc(nc2N)N)C)C(=O)O
• Canonical SMILES: O=C(CCC(C(=O)O)NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C)NCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C32H42N12O6S/c1-44(15-18-14-37-28-26(38-18)27(33)42-31(34)43-28)19-8-6-17(7-9-19)29(47)39-20(30(48)49)10-11-24(46)36-13-12-35-23(45)5-3-2-4-22-25-21(16-51-22)40-32(50)41-25/h6-9,14,20-22,25H,2-5,10-13,15-16H2,1H3,(H,35,45)(H,36,46)(H,39,47)(H,48,49)(H2,40,41,50)(H4,33,34,37,42,43)/t20?,21-,22-,25-/m0/s1
• InChIKey: KCIRRPUIZUDBRT-NWXPOXQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}ethyl)carbamoyl]-2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]butanoic acid
• IUPAC Traditional name: 4-[(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}ethyl)carbamoyl]-2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]butanoic acid
• Synonyms: Methotrexyl-N'-biotinylethylenediamine

Database IDs

• PubChem SID: 164228773
• PubChem CID: 71750055

CALCULATED PROPERTIES

• Acid pKa: 3.596492
• H Acceptors: 13
• H Donor: 8
• LogD (pH = 5.5): -2.9268134
• LogD (pH = 7.4): -4.3676114
• Log P: -1.1477947
• Molar Refractivity: 190.7305 cm^3
• Polarizability: 71.49205 Å^3
• Polar Surface Area: 272.57 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Solid
• Melting Point: 245°C dec.

Safety Information

• Storage Condition: -20°C Freezer