bis([4-[[(2R,5S)-2-[[4-(aminomethyl)cyclohexyl]methyl]-5-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate);[4-[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-oxopentyl]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutyl]carbamate

C302H462F12N34O56 — CID 161007175

About bis([4-[[(2R,5S)-2-[[4-(aminomethyl)cyclohexyl]methyl]-5-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate);[4-[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-oxopentyl]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutyl]carbamate

bis([4-[[(2R,5S)-2-[[4-(aminomethyl)cyclohexyl]methyl]-5-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate);[4-[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-oxopentyl]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutyl]carbamate (PubChem CID 161007175) has the molecular formula C302H462F12N34O56 and a molecular weight of 5693.18 g/mol. Its IUPAC name is bis([4-[[(2R,5S)-2-[[4-(aminomethyl)cyclohexyl]methyl]-5-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate);[4-[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-oxopentyl]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutyl]carbamate.

Molecular Properties

• Compound Name: bis([4-[[(2R,5S)-2-[[4-(aminomethyl)cyclohexyl]methyl]-5-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate);[4-[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-oxopentyl]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutyl]carbamate
• PubChem CID: 161007175
• Molecular Formula: C302H462F12N34O56
• Molecular Weight: 5693.18 g/mol
• Exact Mass: 5689.42
• IUPAC Name: bis([4-[[(2R,5S)-2-[[4-(aminomethyl)cyclohexyl]methyl]-5-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate);[4-[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-oxopentyl]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutyl]carbamate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@@H](CC(=O)[C@@H](N[C@H](CCCCCN2C(=O)C=CC2=O)C(F)(F)F)C(C)C)CC2CCC(CN)CC2)cc1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@@H](CC(=O)[C@@H](N[C@H](CCCCCN2C(=O)C=CC2=O)C(F)(F)F)C(C)C)CC2CCC(CN)CC2)cc1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCCNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](N[C@@H](CCCCCN2C(=O)C=CC2=O)C(F)(F)F)C(C)C)cc1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(CC(=O)CCCNC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N[C@@H](CCCCCN2C(=O)C=CC2=O)C(F)(F)F)C(C)C)cc1)C(C)C
• InChI: InChI=1S/2C76H116F3N7O13.2C75H115F3N10O15/c2*1-15-49(8)70(63(97-13)43-67(92)85-38-22-25-59(85)72(98-14)51(10)60(87)39-50(9)71(93)55-23-18-16-19-24-55)83(11)74(95)58(46(2)3)42-62(89)69(48(6)7)84(12)75(96)99-45-54-31-33-57(34-32-54)81-73(94)56(40-52-27-29-53(44-80)30-28-52)41-61(88)68(47(4)5)82-64(76(77,78)79)26-20-17-21-37-86-65(90)35-36-66(86)91;1-15-48(8)67(58(101-13)43-63(94)87-40-24-28-55(87)69(102-14)50(10)56(89)41-49(9)68(95)52-25-18-16-19-26-52)86(12)72(98)65(46(4)5)84-71(97)66(47(6)7)85(11)60(91)30-23-38-81-74(100)103-44-51-31-33-54(34-32-51)82-70(96)53(27-22-37-80-73(79)99)42-57(90)64(45(2)3)83-59(75(76,77)78)29-20-17-21-39-88-61(92)35-36-62(88)93;1-15-48(8)66(58(101-13)43-62(93)87-40-24-29-56(87)68(102-14)50(10)57(90)41-49(9)67(94)53-25-18-16-19-26-53)85(11)72(98)64(46(4)5)84-71(97)65(47(6)7)86(12)74(100)103-44-52-33-31-51(32-34-52)42-54(89)27-22-37-80-69(95)55(28-23-38-81-73(79)99)82-70(96)63(45(2)3)83-59(75(76,77)78)30-20-17-21-39-88-60(91)35-36-61(88)92/h2*16,18-19,23-24,31-36,46-53,56,58-59,63-64,68-72,82,93H,15,17,20-22,25-30,37-45,80H2,1-14H3,(H,81,94);16,18-19,25-26,31-36,45-50,53,55,58-59,64-69,83,95H,15,17,20-24,27-30,37-44H2,1-14H3,(H,81,100)(H,82,96)(H,84,97)(H3,79,80,99);16,18-19,25-26,31-36,45-50,55-56,58-59,63-68,83,94H,15,17,20-24,27-30,37-44H2,1-14H3,(H,80,95)(H,82,96)(H,84,97)(H3,79,81,99)/t2*49-,50-,51-,52?,53?,56+,58-,59-,63+,64+,68-,69-,70-,71+,72+;48-,49-,50-,53+,55-,58+,59-,64-,65-,66-,67-,68+,69+;48-,49-,50-,55-,56-,58+,59-,63-,64-,65-,66-,67+,68+/m0000/s1
• InChIKey: TWQQQMRWHONJSO-CSYZVPEDSA-N
• XLogP: 39.12
• TPSA: 1198.82 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 62
• Rotatable Bonds: 172
• Heavy Atoms: 404
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	5693.18
LogP ≤ 5	39.12
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	62

Frequently Asked Questions

What is the IUPAC name of bis([4-[[(2R,5S)-2-[[4-(aminomethyl)cyclohexyl]methyl]-5-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate);[4-[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-oxopentyl]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutyl]carbamate?

The IUPAC name of bis([4-[[(2R,5S)-2-[[4-(aminomethyl)cyclohexyl]methyl]-5-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate);[4-[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-oxopentyl]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutyl]carbamate (CID 161007175) is bis([4-[[(2R,5S)-2-[[4-(aminomethyl)cyclohexyl]methyl]-5-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate);[4-[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-oxopentyl]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutyl]carbamate.

What is the SMILES notation for bis([4-[[(2R,5S)-2-[[4-(aminomethyl)cyclohexyl]methyl]-5-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate);[4-[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-oxopentyl]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutyl]carbamate?

The canonical SMILES for bis([4-[[(2R,5S)-2-[[4-(aminomethyl)cyclohexyl]methyl]-5-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate);[4-[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-oxopentyl]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutyl]carbamate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@@H](CC(=O)[C@@H](N[C@H](CCCCCN2C(=O)C=CC2=O)C(F)(F)F)C(C)C)CC2CCC(CN)CC2)cc1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@@H](CC(=O)[C@@H](N[C@H](CCCCCN2C(=O)C=CC2=O)C(F)(F)F)C(C)C)CC2CCC(CN)CC2)cc1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCCNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](N[C@@H](CCCCCN2C(=O)C=CC2=O)C(F)(F)F)C(C)C)cc1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(CC(=O)CCCNC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N[C@@H](CCCCCN2C(=O)C=CC2=O)C(F)(F)F)C(C)C)cc1)C(C)C.

What is the InChIKey of bis([4-[[(2R,5S)-2-[[4-(aminomethyl)cyclohexyl]methyl]-5-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate);[4-[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-oxopentyl]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutyl]carbamate?

The InChIKey is TWQQQMRWHONJSO-CSYZVPEDSA-N. The full InChI is InChI=1S/2C76H116F3N7O13.2C75H115F3N10O15/c2*1-15-49(8)70(63(97-13)43-67(92)85-38-22-25-59(85)72(98-14)51(10)60(87)39-50(9)71(93)55-23-18-16-19-24-55)83(11)74(95)58(46(2)3)42-62(89)69(48(6)7)84(12)75(96)99-45-54-31-33-57(34-32-54)81-73(94)56(40-52-27-29-53(44-80)30-28-52)41-61(88)68(47(4)5)82-64(76(77,78)79)26-20-17-21-37-86-65(90)35-36-66(86)91;1-15-48(8)67(58(101-13)43-63(94)87-40-24-28-55(87)69(102-14)50(10)56(89)41-49(9)68(95)52-25-18-16-19-26-52)86(12)72(98)65(46(4)5)84-71(97)66(47(6)7)85(11)60(91)30-23-38-81-74(100)103-44-51-31-33-54(34-32-51)82-70(96)53(27-22-37-80-73(79)99)42-57(90)64(45(2)3)83-59(75(76,77)78)29-20-17-21-39-88-61(92)35-36-62(88)93;1-15-48(8)66(58(101-13)43-62(93)87-40-24-29-56(87)68(102-14)50(10)57(90)41-49(9)67(94)53-25-18-16-19-26-53)85(11)72(98)64(46(4)5)84-71(97)65(47(6)7)86(12)74(100)103-44-52-33-31-51(32-34-52)42-54(89)27-22-37-80-69(95)55(28-23-38-81-73(79)99)82-70(96)63(45(2)3)83-59(75(76,77)78)30-20-17-21-39-88-60(91)35-36-61(88)92/h2*16,18-19,23-24,31-36,46-53,56,58-59,63-64,68-72,82,93H,15,17,20-22,25-30,37-45,80H2,1-14H3,(H,81,94);16,18-19,25-26,31-36,45-50,53,55,58-59,64-69,83,95H,15,17,20-24,27-30,37-44H2,1-14H3,(H,81,100)(H,82,96)(H,84,97)(H3,79,80,99);16,18-19,25-26,31-36,45-50,55-56,58-59,63-68,83,94H,15,17,20-24,27-30,37-44H2,1-14H3,(H,80,95)(H,82,96)(H,84,97)(H3,79,81,99)/t2*49-,50-,51-,52?,53?,56+,58-,59-,63+,64+,68-,69-,70-,71+,72+;48-,49-,50-,53+,55-,58+,59-,64-,65-,66-,67-,68+,69+;48-,49-,50-,55-,56-,58+,59-,63-,64-,65-,66-,67+,68+/m0000/s1.

What are the key properties of bis([4-[[(2R,5S)-2-[[4-(aminomethyl)cyclohexyl]methyl]-5-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate);[4-[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-oxopentyl]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutyl]carbamate?

bis([4-[[(2R,5S)-2-[[4-(aminomethyl)cyclohexyl]methyl]-5-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate);[4-[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-oxopentyl]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutyl]carbamate has a molecular weight of 5693.18 g/mol, XLogP of 39.12, 172 rotatable bonds, 22 hydrogen bond donors, and 62 hydrogen bond acceptors.

Where does this data come from?

All data for bis([4-[[(2R,5S)-2-[[4-(aminomethyl)cyclohexyl]methyl]-5-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate);[4-[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-oxopentyl]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutyl]carbamate is sourced from PubChem (CID 161007175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).