benzyl N-[(1S)-1-{[(1S)-1-({12-[(2R)-2-[(2R)-2-{[(benzyloxy)carbonyl]amino}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-12H-10-oxa-5-azatetraphen-8-yl}carbamoyl)-4-carbamimidamidobutyl]carbamoyl}-4-carbamimidamidobutyl]carbamate

• ChemBase ID: 106590
• Molecular Formular: C56H71N19O9
• Molecular Mass: 1154.28484
• Monoisotopic Mass: 1153.56821495
• SMILES: NC(=N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1cc2oc3c(nc2cc1)c1c(cccc1)/c(=N/C(=O)[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)CCCNC(=N)N)/c3
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)Nc1ccc2c(c1)oc1c(n2)c2ccccc2/c(=N/C(=O)[C@H](NC(=O)[C@H](NC(=O)OCc2ccccc2)CCCNC(=N)N)CCCNC(=N)N)/c1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)CCCNC(=N)N
• InChI: InChI=1S/C56H71N19O9/c57-51(58)65-25-9-19-39(71-49(78)41(21-11-27-67-53(61)62)74-55(80)82-31-33-13-3-1-4-14-33)47(76)69-35-23-24-38-44(29-35)84-45-30-43(36-17-7-8-18-37(36)46(45)70-38)73-48(77)40(20-10-26-66-52(59)60)72-50(79)42(22-12-28-68-54(63)64)75-56(81)83-32-34-15-5-2-6-16-34/h1-8,13-18,23-24,29-30,39-42H,9-12,19-22,25-28,31-32H2,(H,69,76)(H,71,78)(H,72,79)(H,74,80)(H,75,81)(H4,57,58,65)(H4,59,60,66)(H4,61,62,67)(H4,63,64,68)/t39-,40+,41-,42+/m0/s1
• InChIKey: MBCVYEKGEYAIDK-DIIMNECFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(1S)-1-{[(1S)-1-({12-[(2R)-2-[(2R)-2-{[(benzyloxy)carbonyl]amino}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-12H-10-oxa-5-azatetraphen-8-yl}carbamoyl)-4-carbamimidamidobutyl]carbamoyl}-4-carbamimidamidobutyl]carbamate
• IUPAC Traditional name: benzyl N-[(1S)-1-{[(1S)-1-({12-[(2R)-2-[(2R)-2-{[(benzyloxy)carbonyl]amino}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-10-oxa-5-azatetraphen-8-yl}carbamoyl)-4-carbamimidamidobutyl]carbamoyl}-4-carbamimidamidobutyl]carbamate
• Synonyms: Z-Arg-Arg-MR; Z-RR-MR; Z-Arg-Arg-Magic Red

Database IDs

• PubChem SID: 162105593
• PubChem CID: 71300131

CALCULATED PROPERTIES

• H Acceptors: 21
• H Donor: 17
• LogD (pH = 5.5): -8.962005
• LogD (pH = 7.4): -8.94876
• Log P: 0.69966114
• Molar Refractivity: 356.7493 cm^3
• Polarizability: 118.05002 Å^3
• Polar Surface Area: 462.58 Å^2
• Rotatable Bonds: 31
• Lipinski's Rule of Five: false