ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[2-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(2-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]oxyethyl]-2-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C60H96N6O8 — CID 142877300

About ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[2-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(2-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]oxyethyl]-2-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[2-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(2-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]oxyethyl]-2-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 142877300) has the molecular formula C60H96N6O8 and a molecular weight of 1029.46 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[2-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(2-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]oxyethyl]-2-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[2-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(2-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]oxyethyl]-2-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
• PubChem CID: 142877300
• Molecular Formula: C60H96N6O8
• Molecular Weight: 1029.46 g/mol
• Exact Mass: 1028.73
• IUPAC Name: ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[2-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(2-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]oxyethyl]-2-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
• SMILES: CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](NC)C(C)(C)c1cccc(CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c2ccccc2C)C(C)(C)C)c1C)C(C)(C)C
• InChI: InChI=1S/C60H96N6O8/c1-24-73-55(71)39(7)34-45(36(2)3)65(22)54(70)50(58(13,14)15)64-52(68)48(62-21)60(18,19)44-31-27-29-42(41(44)9)32-33-74-56(72)40(8)35-46(37(4)5)66(23)53(69)49(57(10,11)12)63-51(67)47(61-20)59(16,17)43-30-26-25-28-38(43)6/h25-31,34-37,45-50,61-62H,24,32-33H2,1-23H3,(H,63,67)(H,64,68)/b39-34+,40-35+/t45-,46-,47-,48+,49-,50-/m1/s1
• InChIKey: VRZYVIHHXJVJDA-AEGMCIBVSA-N
• XLogP: 8.30
• TPSA: 175.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.46
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[2-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(2-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]oxyethyl]-2-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[2-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(2-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]oxyethyl]-2-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 142877300) is ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[2-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(2-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]oxyethyl]-2-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[2-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(2-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]oxyethyl]-2-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[2-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(2-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]oxyethyl]-2-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](NC)C(C)(C)c1cccc(CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c2ccccc2C)C(C)(C)C)c1C)C(C)(C)C.

What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[2-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(2-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]oxyethyl]-2-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The InChIKey is VRZYVIHHXJVJDA-AEGMCIBVSA-N. The full InChI is InChI=1S/C60H96N6O8/c1-24-73-55(71)39(7)34-45(36(2)3)65(22)54(70)50(58(13,14)15)64-52(68)48(62-21)60(18,19)44-31-27-29-42(41(44)9)32-33-74-56(72)40(8)35-46(37(4)5)66(23)53(69)49(57(10,11)12)63-51(67)47(61-20)59(16,17)43-30-26-25-28-38(43)6/h25-31,34-37,45-50,61-62H,24,32-33H2,1-23H3,(H,63,67)(H,64,68)/b39-34+,40-35+/t45-,46-,47-,48+,49-,50-/m1/s1.

What are the key properties of ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[2-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(2-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]oxyethyl]-2-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[2-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(2-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]oxyethyl]-2-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 1029.46 g/mol, XLogP of 8.30, 24 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[2-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(2-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]oxyethyl]-2-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 142877300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).