(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-2-[2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetamido]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}acetamido)-3-phenylpropanamido]-3-hydroxypropanamido]propanamido]-3-phenylpropanamido]-6-[(3,4-dinitrophenyl)amino]hexanoic acid

• ChemBase ID: 106502
• Molecular Formular: C66H81N15O19
• Molecular Mass: 1388.43844
• Monoisotopic Mass: 1387.58331545
• SMILES: COc1ccc2c(c1)oc(=O)cc2CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-])C(=O)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCCNc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-])Cc1ccccc1)C)CO)Cc1ccccc1)CCCNC(=N)N
• InChI: InChI=1S/C66H81N15O19/c1-38(58(86)76-48(31-40-16-7-4-8-17-40)60(88)75-46(65(93)94)18-9-10-26-69-42-22-25-50(80(95)96)53(34-42)81(97)98)72-61(89)49(37-82)77-59(87)47(30-39-14-5-3-6-15-39)74-56(84)36-71-62(90)51-20-12-28-78(51)64(92)52-21-13-29-79(52)63(91)45(19-11-27-70-66(67)68)73-55(83)32-41-33-57(85)100-54-35-43(99-2)23-24-44(41)54/h3-8,14-17,22-25,33-35,38,45-49,51-52,69,82H,9-13,18-21,26-32,36-37H2,1-2H3,(H,71,90)(H,72,89)(H,73,83)(H,74,84)(H,75,88)(H,76,86)(H,77,87)(H,93,94)(H4,67,68,70)/t38-,45-,46-,47-,48-,49-,51-,52-/m0/s1
• InChIKey: NTABBQMOIQTXJR-LYJSFZQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-2-[2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetamido]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}acetamido)-3-phenylpropanamido]-3-hydroxypropanamido]propanamido]-3-phenylpropanamido]-6-[(3,4-dinitrophenyl)amino]hexanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-2-[2-(7-methoxy-2-oxochromen-4-yl)acetamido]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}acetamido)-3-phenylpropanamido]-3-hydroxypropanamido]propanamido]-3-phenylpropanamido]-6-[(3,4-dinitrophenyl)amino]hexanoic acid
• Synonyms: MCA-(Ala7; Lys(DNP)9)-BRADYKININ; MCA-(A7; MCA-(Ala7, Lys(DNP)9)-BRADYKININ

Database IDs

• PubChem SID: 162105583
• PubChem CID: 25108679

CALCULATED PROPERTIES

• Acid pKa: 3.3212028
• H Acceptors: 22
• H Donor: 13
• LogD (pH = 5.5): -2.274948
• LogD (pH = 7.4): -2.27264
• Log P: -2.2726598
• Molar Refractivity: 367.6232 cm^3
• Polarizability: 135.82806 Å^3
• Polar Surface Area: 502.95 Å^2
• Rotatable Bonds: 36
• Lipinski's Rule of Five: false