(E,4S)-4-[[(2S)-2-[[3-[4-[[4-[[(2S)-4-carboxy-2-[[(2S)-2-[[4-[N-[(2-ethenylphenyl)methyl]-2-ethylanilino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C66H88N8O12 — CID 155401978

About (E,4S)-4-[[(2S)-2-[[3-[4-[[4-[[(2S)-4-carboxy-2-[[(2S)-2-[[4-[N-[(2-ethenylphenyl)methyl]-2-ethylanilino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[(2S)-2-[[3-[4-[[4-[[(2S)-4-carboxy-2-[[(2S)-2-[[4-[N-[(2-ethenylphenyl)methyl]-2-ethylanilino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 155401978) has the molecular formula C66H88N8O12 and a molecular weight of 1185.47 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[[3-[4-[[4-[[(2S)-4-carboxy-2-[[(2S)-2-[[4-[N-[(2-ethenylphenyl)methyl]-2-ethylanilino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

• Compound Name: (E,4S)-4-[[(2S)-2-[[3-[4-[[4-[[(2S)-4-carboxy-2-[[(2S)-2-[[4-[N-[(2-ethenylphenyl)methyl]-2-ethylanilino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 155401978
• Molecular Formula: C66H88N8O12
• Molecular Weight: 1185.47 g/mol
• Exact Mass: 1184.65
• IUPAC Name: (E,4S)-4-[[(2S)-2-[[3-[4-[[4-[[(2S)-4-carboxy-2-[[(2S)-2-[[4-[N-[(2-ethenylphenyl)methyl]-2-ethylanilino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• SMILES: C=Cc1ccccc1CN(C(=O)CCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)Nc1ccc(COC(=O)Nc2ccc(C(C)(C)C(NC)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)cc2)cc1)C(C)C)c1ccccc1CC
• InChI: InChI=1S/C66H88N8O12/c1-15-44-21-17-18-23-46(44)38-74(51-24-20-19-22-45(51)16-2)54(76)35-34-53(75)71-56(41(5)6)60(80)70-50(33-36-55(77)78)59(79)68-48-29-25-43(26-30-48)39-86-64(85)69-49-31-27-47(28-32-49)66(11,12)57(67-13)61(81)72-58(65(8,9)10)62(82)73(14)52(40(3)4)37-42(7)63(83)84/h15,17-32,37,40-41,50,52,56-58,67H,1,16,33-36,38-39H2,2-14H3,(H,68,79)(H,69,85)(H,70,80)(H,71,75)(H,72,81)(H,77,78)(H,83,84)/b42-37+/t50-,52+,56-,57?,58+/m0/s1
• InChIKey: HNBLUYGCCAWKBD-CJZNIFLNSA-N
• XLogP: 8.99
• TPSA: 281.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1185.47
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-[[3-[4-[[4-[[(2S)-4-carboxy-2-[[(2S)-2-[[4-[N-[(2-ethenylphenyl)methyl]-2-ethylanilino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (E,4S)-4-[[(2S)-2-[[3-[4-[[4-[[(2S)-4-carboxy-2-[[(2S)-2-[[4-[N-[(2-ethenylphenyl)methyl]-2-ethylanilino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 155401978) is (E,4S)-4-[[(2S)-2-[[3-[4-[[4-[[(2S)-4-carboxy-2-[[(2S)-2-[[4-[N-[(2-ethenylphenyl)methyl]-2-ethylanilino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for (E,4S)-4-[[(2S)-2-[[3-[4-[[4-[[(2S)-4-carboxy-2-[[(2S)-2-[[4-[N-[(2-ethenylphenyl)methyl]-2-ethylanilino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for (E,4S)-4-[[(2S)-2-[[3-[4-[[4-[[(2S)-4-carboxy-2-[[(2S)-2-[[4-[N-[(2-ethenylphenyl)methyl]-2-ethylanilino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is C=Cc1ccccc1CN(C(=O)CCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)Nc1ccc(COC(=O)Nc2ccc(C(C)(C)C(NC)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)cc2)cc1)C(C)C)c1ccccc1CC.

What is the InChIKey of (E,4S)-4-[[(2S)-2-[[3-[4-[[4-[[(2S)-4-carboxy-2-[[(2S)-2-[[4-[N-[(2-ethenylphenyl)methyl]-2-ethylanilino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is HNBLUYGCCAWKBD-CJZNIFLNSA-N. The full InChI is InChI=1S/C66H88N8O12/c1-15-44-21-17-18-23-46(44)38-74(51-24-20-19-22-45(51)16-2)54(76)35-34-53(75)71-56(41(5)6)60(80)70-50(33-36-55(77)78)59(79)68-48-29-25-43(26-30-48)39-86-64(85)69-49-31-27-47(28-32-49)66(11,12)57(67-13)61(81)72-58(65(8,9)10)62(82)73(14)52(40(3)4)37-42(7)63(83)84/h15,17-32,37,40-41,50,52,56-58,67H,1,16,33-36,38-39H2,2-14H3,(H,68,79)(H,69,85)(H,70,80)(H,71,75)(H,72,81)(H,77,78)(H,83,84)/b42-37+/t50-,52+,56-,57?,58+/m0/s1.

What are the key properties of (E,4S)-4-[[(2S)-2-[[3-[4-[[4-[[(2S)-4-carboxy-2-[[(2S)-2-[[4-[N-[(2-ethenylphenyl)methyl]-2-ethylanilino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

(E,4S)-4-[[(2S)-2-[[3-[4-[[4-[[(2S)-4-carboxy-2-[[(2S)-2-[[4-[N-[(2-ethenylphenyl)methyl]-2-ethylanilino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 1185.47 g/mol, XLogP of 8.99, 30 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-4-[[(2S)-2-[[3-[4-[[4-[[(2S)-4-carboxy-2-[[(2S)-2-[[4-[N-[(2-ethenylphenyl)methyl]-2-ethylanilino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 155401978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).