5-O-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl] 1-O-ethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate

C54H80N10O11 — CID 155042766

About 5-O-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl] 1-O-ethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate

5-O-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl] 1-O-ethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate (PubChem CID 155042766) has the molecular formula C54H80N10O11 and a molecular weight of 1045.29 g/mol. Its IUPAC name is 5-O-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl] 1-O-ethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: 5-O-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl] 1-O-ethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate
• PubChem CID: 155042766
• Molecular Formula: C54H80N10O11
• Molecular Weight: 1045.29 g/mol
• Exact Mass: 1044.60
• IUPAC Name: 5-O-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl] 1-O-ethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate
• SMILES: CCOC(=O)[C@@H](CCC(=O)OCc1ccc(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)N)cc1)NC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c1cn(C)c2ccccc12)C(C)(C)C
• InChI: InChI=1S/C54H80N10O11/c1-15-74-52(73)38(24-25-43(66)75-29-34-20-22-35(23-21-34)59-49(70)39(27-42(56)65)61-48(69)33(6)58-47(68)32(5)55)60-46(67)31(4)26-41(30(2)3)64(14)51(72)45(53(7,8)9)62-50(71)44(57-12)54(10,11)37-28-63(13)40-19-17-16-18-36(37)40/h16-23,26,28,30,32-33,38-39,41,44-45,57H,15,24-25,27,29,55H2,1-14H3,(H2,56,65)(H,58,68)(H,59,70)(H,60,67)(H,61,69)(H,62,71)/b31-26+/t32-,33-,38+,39-,41+,44+,45+/m0/s1
• InChIKey: RNKPJAKDVVPYHJ-CDEDZEEHSA-N
• XLogP: 2.73
• TPSA: 304.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.29
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl] 1-O-ethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate?

The IUPAC name of 5-O-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl] 1-O-ethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate (CID 155042766) is 5-O-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl] 1-O-ethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate.

What is the SMILES notation for 5-O-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl] 1-O-ethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate?

The canonical SMILES for 5-O-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl] 1-O-ethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate is CCOC(=O)[C@@H](CCC(=O)OCc1ccc(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)N)cc1)NC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c1cn(C)c2ccccc12)C(C)(C)C.

What is the InChIKey of 5-O-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl] 1-O-ethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate?

The InChIKey is RNKPJAKDVVPYHJ-CDEDZEEHSA-N. The full InChI is InChI=1S/C54H80N10O11/c1-15-74-52(73)38(24-25-43(66)75-29-34-20-22-35(23-21-34)59-49(70)39(27-42(56)65)61-48(69)33(6)58-47(68)32(5)55)60-46(67)31(4)26-41(30(2)3)64(14)51(72)45(53(7,8)9)62-50(71)44(57-12)54(10,11)37-28-63(13)40-19-17-16-18-36(37)40/h16-23,26,28,30,32-33,38-39,41,44-45,57H,15,24-25,27,29,55H2,1-14H3,(H2,56,65)(H,58,68)(H,59,70)(H,60,67)(H,61,69)(H,62,71)/b31-26+/t32-,33-,38+,39-,41+,44+,45+/m0/s1.

What are the key properties of 5-O-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl] 1-O-ethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate?

5-O-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl] 1-O-ethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate has a molecular weight of 1045.29 g/mol, XLogP of 2.73, 26 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl] 1-O-ethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate is sourced from PubChem (CID 155042766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).