bis(methyl 2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylmethoxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetate);octahydrate;trihydrochloride

C148H209Cl3N30O42 — CID 91666497

About bis(methyl 2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylmethoxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetate);octahydrate;trihydrochloride

bis(methyl 2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylmethoxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetate);octahydrate;trihydrochloride (PubChem CID 91666497) has the molecular formula C148H209Cl3N30O42 and a molecular weight of 3186.83 g/mol. Its IUPAC name is bis(methyl 2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylmethoxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetate);octahydrate;trihydrochloride.

Molecular Properties

• Compound Name: bis(methyl 2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylmethoxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetate);octahydrate;trihydrochloride
• PubChem CID: 91666497
• Molecular Formula: C148H209Cl3N30O42
• Molecular Weight: 3186.83 g/mol
• Exact Mass: 3183.42
• IUPAC Name: bis(methyl 2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylmethoxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetate);octahydrate;trihydrochloride
• SMILES: Cl.Cl.Cl.O.O.O.O.O.O.O.O.[H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](COCc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)[C@H]1CNC(=O)C1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)OC.[H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](COCc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)[C@H]1CNC(=O)C1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)OC
• InChI: InChI=1S/2C74H95N15O17.3ClH.8H2O/c2*1-42(2)30-54(63(94)82-53(22-14-28-77-72(75)76)71(102)88-29-15-23-59(88)68(99)81-38-62(93)104-6)83-65(96)56(32-45-35-78-51-20-12-10-18-49(45)51)85-64(95)55(31-43-24-26-48(91)27-25-43)84-67(98)58(39-90)87-66(97)57(33-46-36-79-52-21-13-11-19-50(46)52)86-69(100)60(41-105-40-44-16-8-7-9-17-44)89(73(103)106-74(3,4)5)70(101)47-34-61(92)80-37-47;;;;;;;;;;;/h2*7-13,16-21,24-27,35-36,42,47,53-60,78-79,90-91H,14-15,22-23,28-34,37-41H2,1-6H3,(H,80,92)(H,81,99)(H,82,94)(H,83,96)(H,84,98)(H,85,95)(H,86,100)(H,87,97)(H4,75,76,77);3*1H;8*1H2/t2*47-,53+,54+,55+,56-,57+,58+,59+,60+;;;;;;;;;;;/m11.........../s1
• InChIKey: ROODNGGGXNNLAB-KFLPSMFYSA-N
• XLogP: -2.62
• TPSA: 1190.38 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 36
• Rotatable Bonds: 70
• Heavy Atoms: 223
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3186.83
LogP ≤ 5	-2.62
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(methyl 2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylmethoxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetate);octahydrate;trihydrochloride?

The IUPAC name of bis(methyl 2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylmethoxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetate);octahydrate;trihydrochloride (CID 91666497) is bis(methyl 2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylmethoxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetate);octahydrate;trihydrochloride.

What is the SMILES notation for bis(methyl 2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylmethoxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetate);octahydrate;trihydrochloride?

The canonical SMILES for bis(methyl 2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylmethoxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetate);octahydrate;trihydrochloride is Cl.Cl.Cl.O.O.O.O.O.O.O.O.[H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](COCc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)[C@H]1CNC(=O)C1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)OC.[H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](COCc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)[C@H]1CNC(=O)C1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)OC.

What is the InChIKey of bis(methyl 2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylmethoxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetate);octahydrate;trihydrochloride?

The InChIKey is ROODNGGGXNNLAB-KFLPSMFYSA-N. The full InChI is InChI=1S/2C74H95N15O17.3ClH.8H2O/c2*1-42(2)30-54(63(94)82-53(22-14-28-77-72(75)76)71(102)88-29-15-23-59(88)68(99)81-38-62(93)104-6)83-65(96)56(32-45-35-78-51-20-12-10-18-49(45)51)85-64(95)55(31-43-24-26-48(91)27-25-43)84-67(98)58(39-90)87-66(97)57(33-46-36-79-52-21-13-11-19-50(46)52)86-69(100)60(41-105-40-44-16-8-7-9-17-44)89(73(103)106-74(3,4)5)70(101)47-34-61(92)80-37-47;;;;;;;;;;;/h2*7-13,16-21,24-27,35-36,42,47,53-60,78-79,90-91H,14-15,22-23,28-34,37-41H2,1-6H3,(H,80,92)(H,81,99)(H,82,94)(H,83,96)(H,84,98)(H,85,95)(H,86,100)(H,87,97)(H4,75,76,77);3*1H;8*1H2/t2*47-,53+,54+,55+,56-,57+,58+,59+,60+;;;;;;;;;;;/m11.........../s1.

What are the key properties of bis(methyl 2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylmethoxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetate);octahydrate;trihydrochloride?

bis(methyl 2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylmethoxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetate);octahydrate;trihydrochloride has a molecular weight of 3186.83 g/mol, XLogP of -2.62, 70 rotatable bonds, 30 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for bis(methyl 2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylmethoxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetate);octahydrate;trihydrochloride is sourced from PubChem (CID 91666497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).