[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4R)-3-[[[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate

C61H70F4N10O11 — CID 144716586

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4R)-3-[[[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4R)-3-[[[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 144716586) has the molecular formula C61H70F4N10O11 and a molecular weight of 1195.28 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4R)-3-[[[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4R)-3-[[[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
• PubChem CID: 144716586
• Molecular Formula: C61H70F4N10O11
• Molecular Weight: 1195.28 g/mol
• Exact Mass: 1194.52
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4R)-3-[[[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
• SMILES: CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)N1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N2CC(CN(C(=O)[C@H](C)O)[C@@H](c3nc(-c4cc(F)ccc4F)cn3Cc3cccc(F)c3)C(C)(C)C)[C@@H](F)C2)cc1
• InChI: InChI=1S/C61H70F4N10O11/c1-34(2)52(71-56(81)49(75-50(78)22-23-51(75)79)26-36-14-19-43(77)20-15-36)57(82)70-47(11-8-24-67-59(66)84)55(80)68-42-17-12-37(13-18-42)33-86-60(85)73-29-39(46(65)31-73)30-74(58(83)35(3)76)53(61(4,5)6)54-69-48(44-27-41(63)16-21-45(44)64)32-72(54)28-38-9-7-10-40(62)25-38/h7,9-10,12-23,25,27,32,34-35,39,46-47,49,52-53,76-77H,8,11,24,26,28-31,33H2,1-6H3,(H,68,80)(H,70,82)(H,71,81)(H3,66,67,84)/t35-,39?,46-,47-,49-,52-,53-/m0/s1
• InChIKey: MKPCSJCQMJUEER-UUGIUKOBSA-N
• XLogP: 6.17
• TPSA: 287.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1195.28
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4R)-3-[[[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4R)-3-[[[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate (CID 144716586) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4R)-3-[[[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4R)-3-[[[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4R)-3-[[[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)N1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N2CC(CN(C(=O)[C@H](C)O)[C@@H](c3nc(-c4cc(F)ccc4F)cn3Cc3cccc(F)c3)C(C)(C)C)[C@@H](F)C2)cc1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4R)-3-[[[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

The InChIKey is MKPCSJCQMJUEER-UUGIUKOBSA-N. The full InChI is InChI=1S/C61H70F4N10O11/c1-34(2)52(71-56(81)49(75-50(78)22-23-51(75)79)26-36-14-19-43(77)20-15-36)57(82)70-47(11-8-24-67-59(66)84)55(80)68-42-17-12-37(13-18-42)33-86-60(85)73-29-39(46(65)31-73)30-74(58(83)35(3)76)53(61(4,5)6)54-69-48(44-27-41(63)16-21-45(44)64)32-72(54)28-38-9-7-10-40(62)25-38/h7,9-10,12-23,25,27,32,34-35,39,46-47,49,52-53,76-77H,8,11,24,26,28-31,33H2,1-6H3,(H,68,80)(H,70,82)(H,71,81)(H3,66,67,84)/t35-,39?,46-,47-,49-,52-,53-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4R)-3-[[[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4R)-3-[[[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 1195.28 g/mol, XLogP of 6.17, 24 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4R)-3-[[[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 144716586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).