(3S,6S)-3-[[(2S,5R)-6-amino-1-[4-(2-ethyl-4-methoxyphenyl)phenyl]-5-[[6-(2-methylphenyl)-3-pyridinyl]methyl]-3,6-dioxohexan-2-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2S)-5-[[(2R)-4-[(2R)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-2-methylpyrrolidin-2-yl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-6-(2-fluorophenyl)-2-[(1R)-1-hydroxyethyl]-5-methyl-4-oxohexanoyl]amino]-7-hydroxy-5-oxoheptanoic acid;(3S,6R)-3-[[(2S,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(5S)-5-amino-6-(1H-imidazol-5-yl)-2,2-dimethyl-4-oxohexanoyl]amino]-7-carboxy-4-oxoheptanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-7-[[(2S)-1-amino-3-[4-(2-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoic acid;(3S,6R)-3-[[(2S,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(5S)-5-amino-6-(1H-imidazol-5-yl)-2,2-dimethyl-4-oxohexanoyl]amino]-7-carboxy-4-oxoheptanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-7-[[(2S)-1-amino-3-[6-(2-methylphenyl)-3-pyridinyl]-1-oxopropan-2-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoic acid

C243H300F3N29O57 — CID 161335670

About (3S,6S)-3-[[(2S,5R)-6-amino-1-[4-(2-ethyl-4-methoxyphenyl)phenyl]-5-[[6-(2-methylphenyl)-3-pyridinyl]methyl]-3,6-dioxohexan-2-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2S)-5-[[(2R)-4-[(2R)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-2-methylpyrrolidin-2-yl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-6-(2-fluorophenyl)-2-[(1R)-1-hydroxyethyl]-5-methyl-4-oxohexanoyl]amino]-7-hydroxy-5-oxoheptanoic acid;(3S,6R)-3-[[(2S,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(5S)-5-amino-6-(1H-imidazol-5-yl)-2,2-dimethyl-4-oxohexanoyl]amino]-7-carboxy-4-oxoheptanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-7-[[(2S)-1-amino-3-[4-(2-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoic acid;(3S,6R)-3-[[(2S,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(5S)-5-amino-6-(1H-imidazol-5-yl)-2,2-dimethyl-4-oxohexanoyl]amino]-7-carboxy-4-oxoheptanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-7-[[(2S)-1-amino-3-[6-(2-methylphenyl)-3-pyridinyl]-1-oxopropan-2-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoic acid

(3S,6S)-3-[[(2S,5R)-6-amino-1-[4-(2-ethyl-4-methoxyphenyl)phenyl]-5-[[6-(2-methylphenyl)-3-pyridinyl]methyl]-3,6-dioxohexan-2-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2S)-5-[[(2R)-4-[(2R)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-2-methylpyrrolidin-2-yl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-6-(2-fluorophenyl)-2-[(1R)-1-hydroxyethyl]-5-methyl-4-oxohexanoyl]amino]-7-hydroxy-5-oxoheptanoic acid;(3S,6R)-3-[[(2S,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(5S)-5-amino-6-(1H-imidazol-5-yl)-2,2-dimethyl-4-oxohexanoyl]amino]-7-carboxy-4-oxoheptanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-7-[[(2S)-1-amino-3-[4-(2-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoic acid;(3S,6R)-3-[[(2S,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(5S)-5-amino-6-(1H-imidazol-5-yl)-2,2-dimethyl-4-oxohexanoyl]amino]-7-carboxy-4-oxoheptanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-7-[[(2S)-1-amino-3-[6-(2-methylphenyl)-3-pyridinyl]-1-oxopropan-2-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoic acid (PubChem CID 161335670) has the molecular formula C243H300F3N29O57 and a molecular weight of 4596.21 g/mol. Its IUPAC name is (3S,6S)-3-[[(2S,5R)-6-amino-1-[4-(2-ethyl-4-methoxyphenyl)phenyl]-5-[[6-(2-methylphenyl)-3-pyridinyl]methyl]-3,6-dioxohexan-2-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2S)-5-[[(2R)-4-[(2R)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-2-methylpyrrolidin-2-yl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-6-(2-fluorophenyl)-2-[(1R)-1-hydroxyethyl]-5-methyl-4-oxohexanoyl]amino]-7-hydroxy-5-oxoheptanoic acid;(3S,6R)-3-[[(2S,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(5S)-5-amino-6-(1H-imidazol-5-yl)-2,2-dimethyl-4-oxohexanoyl]amino]-7-carboxy-4-oxoheptanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-7-[[(2S)-1-amino-3-[4-(2-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoic acid;(3S,6R)-3-[[(2S,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(5S)-5-amino-6-(1H-imidazol-5-yl)-2,2-dimethyl-4-oxohexanoyl]amino]-7-carboxy-4-oxoheptanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-7-[[(2S)-1-amino-3-[6-(2-methylphenyl)-3-pyridinyl]-1-oxopropan-2-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoic acid.

Molecular Properties

• Compound Name: (3S,6S)-3-[[(2S,5R)-6-amino-1-[4-(2-ethyl-4-methoxyphenyl)phenyl]-5-[[6-(2-methylphenyl)-3-pyridinyl]methyl]-3,6-dioxohexan-2-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2S)-5-[[(2R)-4-[(2R)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-2-methylpyrrolidin-2-yl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-6-(2-fluorophenyl)-2-[(1R)-1-hydroxyethyl]-5-methyl-4-oxohexanoyl]amino]-7-hydroxy-5-oxoheptanoic acid;(3S,6R)-3-[[(2S,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(5S)-5-amino-6-(1H-imidazol-5-yl)-2,2-dimethyl-4-oxohexanoyl]amino]-7-carboxy-4-oxoheptanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-7-[[(2S)-1-amino-3-[4-(2-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoic acid;(3S,6R)-3-[[(2S,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(5S)-5-amino-6-(1H-imidazol-5-yl)-2,2-dimethyl-4-oxohexanoyl]amino]-7-carboxy-4-oxoheptanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-7-[[(2S)-1-amino-3-[6-(2-methylphenyl)-3-pyridinyl]-1-oxopropan-2-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoic acid
• PubChem CID: 161335670
• Molecular Formula: C243H300F3N29O57
• Molecular Weight: 4596.21 g/mol
• Exact Mass: 4593.14
• IUPAC Name: (3S,6S)-3-[[(2S,5R)-6-amino-1-[4-(2-ethyl-4-methoxyphenyl)phenyl]-5-[[6-(2-methylphenyl)-3-pyridinyl]methyl]-3,6-dioxohexan-2-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2S)-5-[[(2R)-4-[(2R)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-2-methylpyrrolidin-2-yl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-6-(2-fluorophenyl)-2-[(1R)-1-hydroxyethyl]-5-methyl-4-oxohexanoyl]amino]-7-hydroxy-5-oxoheptanoic acid;(3S,6R)-3-[[(2S,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(5S)-5-amino-6-(1H-imidazol-5-yl)-2,2-dimethyl-4-oxohexanoyl]amino]-7-carboxy-4-oxoheptanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-7-[[(2S)-1-amino-3-[4-(2-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoic acid;(3S,6R)-3-[[(2S,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(5S)-5-amino-6-(1H-imidazol-5-yl)-2,2-dimethyl-4-oxohexanoyl]amino]-7-carboxy-4-oxoheptanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-7-[[(2S)-1-amino-3-[6-(2-methylphenyl)-3-pyridinyl]-1-oxopropan-2-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoic acid
• SMILES: CCc1cc(OC)ccc1-c1ccc(C[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)CC(=O)[C@@H](NC(=O)[C@@](C)(CC(=O)[C@@H](NC(=O)CCC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)CC(=O)[C@@H](N)Cc2cnc[nH]2)C(C)O)Cc2ccccc2F)C(C)O)C(=O)N[C@@H](Cc2ccc(-c3ccccc3C)cc2)C(N)=O)cc1.CCc1cc(OC)ccc1-c1ccc(C[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)CC(=O)[C@@H](NC(=O)[C@@](C)(CC(=O)[C@@H](NC(=O)CCC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)CC(=O)[C@@H](N)Cc2cnc[nH]2)C(C)O)Cc2ccccc2F)C(C)O)C(=O)N[C@@H](Cc2ccc(-c3ccccc3C)nc2)C(N)=O)cc1.CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CO)NC(=O)[C@@H](CC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CCC(=O)O)CC(=O)[C@@]2(C)CCCN2C(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)C[C@@H](Cc2ccc(-c3ccccc3C)nc2)C(N)=O)cc1
• InChI: InChI=1S/C82H101FN10O19.C81H100FN9O19.C80H99FN10O19/c1-8-51-32-59(112-7)24-25-61(51)52-21-18-49(19-22-52)31-67(69(98)33-55(75(85)106)30-50-20-26-66(87-41-50)60-16-11-9-14-46(60)2)90-77(108)56(36-74(104)105)34-70(99)68(44-94)91-78(109)63(48(4)96)39-71(100)81(5,40-54-15-10-12-17-64(54)83)92-79(110)62(47(3)95)38-58(97)43-88-76(107)53(23-27-73(102)103)35-72(101)82(6)28-13-29-93(82)80(111)65(84)37-57-42-86-45-89-57;1-9-50-34-57(110-8)26-27-59(50)52-24-18-48(19-25-52)32-54(76(106)88-64(75(84)105)33-49-20-22-51(23-21-49)58-16-12-10-14-45(58)2)35-66(96)63(38-72(103)104)87-77(107)55(43-92)36-67(97)73(46(3)93)91-79(109)81(7,39-53-15-11-13-17-60(53)82)41-69(99)74(47(4)94)90-70(100)30-29-65(95)62(28-31-71(101)102)89-78(108)80(5,6)40-68(98)61(83)37-56-42-85-44-86-56;1-9-49-32-55(110-8)23-24-57(49)50-21-18-47(19-22-50)30-52(75(106)88-63(74(83)105)31-48-20-25-60(85-40-48)56-16-12-10-14-44(56)2)33-65(96)62(36-71(103)104)87-76(107)53(42-92)34-66(97)72(45(3)93)91-78(109)80(7,37-51-15-11-13-17-58(51)81)39-68(99)73(46(4)94)90-69(100)28-27-64(95)61(26-29-70(101)102)89-77(108)79(5,6)38-67(98)59(82)35-54-41-84-43-86-54/h9-12,14-22,24-26,32,41-42,45,47-48,53,55-56,62-63,65,67-68,94-96H,8,13,23,27-31,33-40,43-44,84H2,1-7H3,(H2,85,106)(H,86,89)(H,88,107)(H,90,108)(H,91,109)(H,92,110)(H,102,103)(H,104,105);10-27,34,42,44,46-47,54-55,61-64,73-74,92-94H,9,28-33,35-41,43,83H2,1-8H3,(H2,84,105)(H,85,86)(H,87,107)(H,88,106)(H,89,108)(H,90,100)(H,91,109)(H,101,102)(H,103,104);10-25,32,40-41,43,45-46,52-53,59,61-63,72-73,92-94H,9,26-31,33-39,42,82H2,1-8H3,(H2,83,105)(H,84,86)(H,87,107)(H,88,106)(H,89,108)(H,90,100)(H,91,109)(H,101,102)(H,103,104)/t47-,48-,53-,55-,56+,62+,63+,65+,67+,68+,81+,82-;46?,47?,54-,55+,61+,62+,63+,64+,73+,74+,81-;45?,46?,52-,53+,59+,61+,62+,63+,72+,73+,80-/m111/s1
• InChIKey: VLZRSOTUKTZPHP-CUERTBDBSA-N
• XLogP: 13.58
• TPSA: 1436.47 Ų
• H-Bond Donors: 38
• H-Bond Acceptors: 59
• Rotatable Bonds: 137
• Heavy Atoms: 332
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4596.21
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	38
H-Bond Acceptors ≤ 10	59

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-[[(2S,5R)-6-amino-1-[4-(2-ethyl-4-methoxyphenyl)phenyl]-5-[[6-(2-methylphenyl)-3-pyridinyl]methyl]-3,6-dioxohexan-2-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2S)-5-[[(2R)-4-[(2R)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-2-methylpyrrolidin-2-yl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-6-(2-fluorophenyl)-2-[(1R)-1-hydroxyethyl]-5-methyl-4-oxohexanoyl]amino]-7-hydroxy-5-oxoheptanoic acid;(3S,6R)-3-[[(2S,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(5S)-5-amino-6-(1H-imidazol-5-yl)-2,2-dimethyl-4-oxohexanoyl]amino]-7-carboxy-4-oxoheptanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-7-[[(2S)-1-amino-3-[4-(2-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoic acid;(3S,6R)-3-[[(2S,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(5S)-5-amino-6-(1H-imidazol-5-yl)-2,2-dimethyl-4-oxohexanoyl]amino]-7-carboxy-4-oxoheptanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-7-[[(2S)-1-amino-3-[6-(2-methylphenyl)-3-pyridinyl]-1-oxopropan-2-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoic acid?

The IUPAC name of (3S,6S)-3-[[(2S,5R)-6-amino-1-[4-(2-ethyl-4-methoxyphenyl)phenyl]-5-[[6-(2-methylphenyl)-3-pyridinyl]methyl]-3,6-dioxohexan-2-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2S)-5-[[(2R)-4-[(2R)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-2-methylpyrrolidin-2-yl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-6-(2-fluorophenyl)-2-[(1R)-1-hydroxyethyl]-5-methyl-4-oxohexanoyl]amino]-7-hydroxy-5-oxoheptanoic acid;(3S,6R)-3-[[(2S,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(5S)-5-amino-6-(1H-imidazol-5-yl)-2,2-dimethyl-4-oxohexanoyl]amino]-7-carboxy-4-oxoheptanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-7-[[(2S)-1-amino-3-[4-(2-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoic acid;(3S,6R)-3-[[(2S,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(5S)-5-amino-6-(1H-imidazol-5-yl)-2,2-dimethyl-4-oxohexanoyl]amino]-7-carboxy-4-oxoheptanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-7-[[(2S)-1-amino-3-[6-(2-methylphenyl)-3-pyridinyl]-1-oxopropan-2-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoic acid (CID 161335670) is (3S,6S)-3-[[(2S,5R)-6-amino-1-[4-(2-ethyl-4-methoxyphenyl)phenyl]-5-[[6-(2-methylphenyl)-3-pyridinyl]methyl]-3,6-dioxohexan-2-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2S)-5-[[(2R)-4-[(2R)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-2-methylpyrrolidin-2-yl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-6-(2-fluorophenyl)-2-[(1R)-1-hydroxyethyl]-5-methyl-4-oxohexanoyl]amino]-7-hydroxy-5-oxoheptanoic acid;(3S,6R)-3-[[(2S,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(5S)-5-amino-6-(1H-imidazol-5-yl)-2,2-dimethyl-4-oxohexanoyl]amino]-7-carboxy-4-oxoheptanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-7-[[(2S)-1-amino-3-[4-(2-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoic acid;(3S,6R)-3-[[(2S,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(5S)-5-amino-6-(1H-imidazol-5-yl)-2,2-dimethyl-4-oxohexanoyl]amino]-7-carboxy-4-oxoheptanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-7-[[(2S)-1-amino-3-[6-(2-methylphenyl)-3-pyridinyl]-1-oxopropan-2-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoic acid.

What is the SMILES notation for (3S,6S)-3-[[(2S,5R)-6-amino-1-[4-(2-ethyl-4-methoxyphenyl)phenyl]-5-[[6-(2-methylphenyl)-3-pyridinyl]methyl]-3,6-dioxohexan-2-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2S)-5-[[(2R)-4-[(2R)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-2-methylpyrrolidin-2-yl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-6-(2-fluorophenyl)-2-[(1R)-1-hydroxyethyl]-5-methyl-4-oxohexanoyl]amino]-7-hydroxy-5-oxoheptanoic acid;(3S,6R)-3-[[(2S,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(5S)-5-amino-6-(1H-imidazol-5-yl)-2,2-dimethyl-4-oxohexanoyl]amino]-7-carboxy-4-oxoheptanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-7-[[(2S)-1-amino-3-[4-(2-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoic acid;(3S,6R)-3-[[(2S,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(5S)-5-amino-6-(1H-imidazol-5-yl)-2,2-dimethyl-4-oxohexanoyl]amino]-7-carboxy-4-oxoheptanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-7-[[(2S)-1-amino-3-[6-(2-methylphenyl)-3-pyridinyl]-1-oxopropan-2-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoic acid?

The canonical SMILES for (3S,6S)-3-[[(2S,5R)-6-amino-1-[4-(2-ethyl-4-methoxyphenyl)phenyl]-5-[[6-(2-methylphenyl)-3-pyridinyl]methyl]-3,6-dioxohexan-2-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2S)-5-[[(2R)-4-[(2R)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-2-methylpyrrolidin-2-yl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-6-(2-fluorophenyl)-2-[(1R)-1-hydroxyethyl]-5-methyl-4-oxohexanoyl]amino]-7-hydroxy-5-oxoheptanoic acid;(3S,6R)-3-[[(2S,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(5S)-5-amino-6-(1H-imidazol-5-yl)-2,2-dimethyl-4-oxohexanoyl]amino]-7-carboxy-4-oxoheptanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-7-[[(2S)-1-amino-3-[4-(2-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoic acid;(3S,6R)-3-[[(2S,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(5S)-5-amino-6-(1H-imidazol-5-yl)-2,2-dimethyl-4-oxohexanoyl]amino]-7-carboxy-4-oxoheptanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-7-[[(2S)-1-amino-3-[6-(2-methylphenyl)-3-pyridinyl]-1-oxopropan-2-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoic acid is CCc1cc(OC)ccc1-c1ccc(C[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)CC(=O)[C@@H](NC(=O)[C@@](C)(CC(=O)[C@@H](NC(=O)CCC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)CC(=O)[C@@H](N)Cc2cnc[nH]2)C(C)O)Cc2ccccc2F)C(C)O)C(=O)N[C@@H](Cc2ccc(-c3ccccc3C)cc2)C(N)=O)cc1.CCc1cc(OC)ccc1-c1ccc(C[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)CC(=O)[C@@H](NC(=O)[C@@](C)(CC(=O)[C@@H](NC(=O)CCC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)CC(=O)[C@@H](N)Cc2cnc[nH]2)C(C)O)Cc2ccccc2F)C(C)O)C(=O)N[C@@H](Cc2ccc(-c3ccccc3C)nc2)C(N)=O)cc1.CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CO)NC(=O)[C@@H](CC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CCC(=O)O)CC(=O)[C@@]2(C)CCCN2C(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)C[C@@H](Cc2ccc(-c3ccccc3C)nc2)C(N)=O)cc1.

What is the InChIKey of (3S,6S)-3-[[(2S,5R)-6-amino-1-[4-(2-ethyl-4-methoxyphenyl)phenyl]-5-[[6-(2-methylphenyl)-3-pyridinyl]methyl]-3,6-dioxohexan-2-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2S)-5-[[(2R)-4-[(2R)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-2-methylpyrrolidin-2-yl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-6-(2-fluorophenyl)-2-[(1R)-1-hydroxyethyl]-5-methyl-4-oxohexanoyl]amino]-7-hydroxy-5-oxoheptanoic acid;(3S,6R)-3-[[(2S,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(5S)-5-amino-6-(1H-imidazol-5-yl)-2,2-dimethyl-4-oxohexanoyl]amino]-7-carboxy-4-oxoheptanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-7-[[(2S)-1-amino-3-[4-(2-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoic acid;(3S,6R)-3-[[(2S,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(5S)-5-amino-6-(1H-imidazol-5-yl)-2,2-dimethyl-4-oxohexanoyl]amino]-7-carboxy-4-oxoheptanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-7-[[(2S)-1-amino-3-[6-(2-methylphenyl)-3-pyridinyl]-1-oxopropan-2-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoic acid?

The InChIKey is VLZRSOTUKTZPHP-CUERTBDBSA-N. The full InChI is InChI=1S/C82H101FN10O19.C81H100FN9O19.C80H99FN10O19/c1-8-51-32-59(112-7)24-25-61(51)52-21-18-49(19-22-52)31-67(69(98)33-55(75(85)106)30-50-20-26-66(87-41-50)60-16-11-9-14-46(60)2)90-77(108)56(36-74(104)105)34-70(99)68(44-94)91-78(109)63(48(4)96)39-71(100)81(5,40-54-15-10-12-17-64(54)83)92-79(110)62(47(3)95)38-58(97)43-88-76(107)53(23-27-73(102)103)35-72(101)82(6)28-13-29-93(82)80(111)65(84)37-57-42-86-45-89-57;1-9-50-34-57(110-8)26-27-59(50)52-24-18-48(19-25-52)32-54(76(106)88-64(75(84)105)33-49-20-22-51(23-21-49)58-16-12-10-14-45(58)2)35-66(96)63(38-72(103)104)87-77(107)55(43-92)36-67(97)73(46(3)93)91-79(109)81(7,39-53-15-11-13-17-60(53)82)41-69(99)74(47(4)94)90-70(100)30-29-65(95)62(28-31-71(101)102)89-78(108)80(5,6)40-68(98)61(83)37-56-42-85-44-86-56;1-9-49-32-55(110-8)23-24-57(49)50-21-18-47(19-22-50)30-52(75(106)88-63(74(83)105)31-48-20-25-60(85-40-48)56-16-12-10-14-44(56)2)33-65(96)62(36-71(103)104)87-76(107)53(42-92)34-66(97)72(45(3)93)91-78(109)80(7,37-51-15-11-13-17-58(51)81)39-68(99)73(46(4)94)90-69(100)28-27-64(95)61(26-29-70(101)102)89-77(108)79(5,6)38-67(98)59(82)35-54-41-84-43-86-54/h9-12,14-22,24-26,32,41-42,45,47-48,53,55-56,62-63,65,67-68,94-96H,8,13,23,27-31,33-40,43-44,84H2,1-7H3,(H2,85,106)(H,86,89)(H,88,107)(H,90,108)(H,91,109)(H,92,110)(H,102,103)(H,104,105);10-27,34,42,44,46-47,54-55,61-64,73-74,92-94H,9,28-33,35-41,43,83H2,1-8H3,(H2,84,105)(H,85,86)(H,87,107)(H,88,106)(H,89,108)(H,90,100)(H,91,109)(H,101,102)(H,103,104);10-25,32,40-41,43,45-46,52-53,59,61-63,72-73,92-94H,9,26-31,33-39,42,82H2,1-8H3,(H2,83,105)(H,84,86)(H,87,107)(H,88,106)(H,89,108)(H,90,100)(H,91,109)(H,101,102)(H,103,104)/t47-,48-,53-,55-,56+,62+,63+,65+,67+,68+,81+,82-;46?,47?,54-,55+,61+,62+,63+,64+,73+,74+,81-;45?,46?,52-,53+,59+,61+,62+,63+,72+,73+,80-/m111/s1.

What are the key properties of (3S,6S)-3-[[(2S,5R)-6-amino-1-[4-(2-ethyl-4-methoxyphenyl)phenyl]-5-[[6-(2-methylphenyl)-3-pyridinyl]methyl]-3,6-dioxohexan-2-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2S)-5-[[(2R)-4-[(2R)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-2-methylpyrrolidin-2-yl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-6-(2-fluorophenyl)-2-[(1R)-1-hydroxyethyl]-5-methyl-4-oxohexanoyl]amino]-7-hydroxy-5-oxoheptanoic acid;(3S,6R)-3-[[(2S,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(5S)-5-amino-6-(1H-imidazol-5-yl)-2,2-dimethyl-4-oxohexanoyl]amino]-7-carboxy-4-oxoheptanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-7-[[(2S)-1-amino-3-[4-(2-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoic acid;(3S,6R)-3-[[(2S,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(5S)-5-amino-6-(1H-imidazol-5-yl)-2,2-dimethyl-4-oxohexanoyl]amino]-7-carboxy-4-oxoheptanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-7-[[(2S)-1-amino-3-[6-(2-methylphenyl)-3-pyridinyl]-1-oxopropan-2-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoic acid?

(3S,6S)-3-[[(2S,5R)-6-amino-1-[4-(2-ethyl-4-methoxyphenyl)phenyl]-5-[[6-(2-methylphenyl)-3-pyridinyl]methyl]-3,6-dioxohexan-2-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2S)-5-[[(2R)-4-[(2R)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-2-methylpyrrolidin-2-yl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-6-(2-fluorophenyl)-2-[(1R)-1-hydroxyethyl]-5-methyl-4-oxohexanoyl]amino]-7-hydroxy-5-oxoheptanoic acid;(3S,6R)-3-[[(2S,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(5S)-5-amino-6-(1H-imidazol-5-yl)-2,2-dimethyl-4-oxohexanoyl]amino]-7-carboxy-4-oxoheptanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-7-[[(2S)-1-amino-3-[4-(2-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoic acid;(3S,6R)-3-[[(2S,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(5S)-5-amino-6-(1H-imidazol-5-yl)-2,2-dimethyl-4-oxohexanoyl]amino]-7-carboxy-4-oxoheptanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-7-[[(2S)-1-amino-3-[6-(2-methylphenyl)-3-pyridinyl]-1-oxopropan-2-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoic acid has a molecular weight of 4596.21 g/mol, XLogP of 13.58, 137 rotatable bonds, 38 hydrogen bond donors, and 59 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-3-[[(2S,5R)-6-amino-1-[4-(2-ethyl-4-methoxyphenyl)phenyl]-5-[[6-(2-methylphenyl)-3-pyridinyl]methyl]-3,6-dioxohexan-2-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2S)-5-[[(2R)-4-[(2R)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-2-methylpyrrolidin-2-yl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-6-(2-fluorophenyl)-2-[(1R)-1-hydroxyethyl]-5-methyl-4-oxohexanoyl]amino]-7-hydroxy-5-oxoheptanoic acid;(3S,6R)-3-[[(2S,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(5S)-5-amino-6-(1H-imidazol-5-yl)-2,2-dimethyl-4-oxohexanoyl]amino]-7-carboxy-4-oxoheptanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-7-[[(2S)-1-amino-3-[4-(2-methylphenyl)phenyl]-1-oxopropan-2-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoic acid;(3S,6R)-3-[[(2S,5S)-5-[[(2R,5S)-5-[[(5S)-5-[[(5S)-5-amino-6-(1H-imidazol-5-yl)-2,2-dimethyl-4-oxohexanoyl]amino]-7-carboxy-4-oxoheptanoyl]amino]-2-[(2-fluorophenyl)methyl]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-7-[[(2S)-1-amino-3-[6-(2-methylphenyl)-3-pyridinyl]-1-oxopropan-2-yl]amino]-6-[[4-(2-ethyl-4-methoxyphenyl)phenyl]methyl]-4,7-dioxoheptanoic acid is sourced from PubChem (CID 161335670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).