[(2-{[(2R,5S)-5-{3-[(diaminomethylidene)amino]propyl}-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl}hydrazin-1-yl)methylidene]urea

• ChemBase ID: 129695
• Molecular Formular: C13H25N9O3
• Molecular Mass: 355.3961
• Monoisotopic Mass: 355.20803571
• SMILES: O=C1N(C)[C@@H](C(=O)N[C@H](C1)CCCN=C(N)N)CNN/C=N/C(=O)N
• Canonical SMILES: NC(=NCCC[C@@H]1NC(=O)[C@H](N(C(=O)C1)C)CNN/C=N/C(=O)N)N
• InChI: InChI=1S/C13H25N9O3/c1-22-9(6-19-20-7-18-13(16)25)11(24)21-8(5-10(22)23)3-2-4-17-12(14)15/h7-9,19H,2-6H2,1H3,(H,21,24)(H4,14,15,17)(H3,16,18,20,25)/t8-,9+/m0/s1
• InChIKey: PNFFUPQADHHLMN-DTWKUNHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-{[(2R,5S)-5-{3-[(diaminomethylidene)amino]propyl}-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl}hydrazin-1-yl)methylidene]urea
• IUPAC Traditional name: (2-{[(2R,5S)-5-{3-[(diaminomethylidene)amino]propyl}-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl}hydrazin-1-yl)methylideneurea
• Synonyms: TAN-1057 C

Database IDs

• CAS Number: 128126-46-5
• PubChem SID: 162223984
• PubChem CID: 9576889
• Chemspider ID: 7851330
• Wikipedia Title: TAN-1057_C

CALCULATED PROPERTIES

• Acid pKa: 13.440502
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -6.5086036
• LogD (pH = 7.4): -6.47204
• Log P: -4.0712104
• Molar Refractivity: 110.0328 cm^3
• Polarizability: 34.045597 Å^3
• Polar Surface Area: 193.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false