diethyl (2R)-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate

C68H99N11O15 — CID 155042842

About diethyl (2R)-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate

diethyl (2R)-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate (PubChem CID 155042842) has the molecular formula C68H99N11O15 and a molecular weight of 1310.60 g/mol. Its IUPAC name is diethyl (2R)-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: diethyl (2R)-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate
• PubChem CID: 155042842
• Molecular Formula: C68H99N11O15
• Molecular Weight: 1310.60 g/mol
• Exact Mass: 1309.73
• IUPAC Name: diethyl (2R)-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate
• SMILES: CCOC(=O)CC[C@@H](NC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)C(C)(C)c1cn(C)c2ccccc12)C(C)(C)C)C(=O)OCC
• InChI: InChI=1S/C68H99N11O15/c1-16-92-55(83)35-32-49(64(89)93-17-2)73-59(84)43(7)38-51(41(3)4)77(14)63(88)57(67(8,9)10)75-62(87)58(68(11,12)47-39-76(13)50-26-21-20-24-46(47)50)78(15)66(91)94-40-44-28-30-45(31-29-44)71-60(85)48(25-23-36-70-65(69)90)72-61(86)56(42(5)6)74-52(80)27-19-18-22-37-79-53(81)33-34-54(79)82/h20-21,24,26,28-31,33-34,38-39,41-42,48-49,51,56-58H,16-19,22-23,25,27,32,35-37,40H2,1-15H3,(H,71,85)(H,72,86)(H,73,84)(H,74,80)(H,75,87)(H3,69,70,90)/b43-38+/t48-,49+,51+,56?,57+,58+/m0/s1
• InChIKey: TVYLSWBSMUVELQ-WJOMHRQZSA-N
• XLogP: 5.94
• TPSA: 345.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1310.60
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl (2R)-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate?

The IUPAC name of diethyl (2R)-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate (CID 155042842) is diethyl (2R)-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate.

What is the SMILES notation for diethyl (2R)-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate?

The canonical SMILES for diethyl (2R)-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate is CCOC(=O)CC[C@@H](NC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)C(C)(C)c1cn(C)c2ccccc12)C(C)(C)C)C(=O)OCC.

What is the InChIKey of diethyl (2R)-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate?

The InChIKey is TVYLSWBSMUVELQ-WJOMHRQZSA-N. The full InChI is InChI=1S/C68H99N11O15/c1-16-92-55(83)35-32-49(64(89)93-17-2)73-59(84)43(7)38-51(41(3)4)77(14)63(88)57(67(8,9)10)75-62(87)58(68(11,12)47-39-76(13)50-26-21-20-24-46(47)50)78(15)66(91)94-40-44-28-30-45(31-29-44)71-60(85)48(25-23-36-70-65(69)90)72-61(86)56(42(5)6)74-52(80)27-19-18-22-37-79-53(81)33-34-54(79)82/h20-21,24,26,28-31,33-34,38-39,41-42,48-49,51,56-58H,16-19,22-23,25,27,32,35-37,40H2,1-15H3,(H,71,85)(H,72,86)(H,73,84)(H,74,80)(H,75,87)(H3,69,70,90)/b43-38+/t48-,49+,51+,56?,57+,58+/m0/s1.

What are the key properties of diethyl (2R)-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate?

diethyl (2R)-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate has a molecular weight of 1310.60 g/mol, XLogP of 5.94, 35 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (2R)-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate is sourced from PubChem (CID 155042842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).