methyl (E,4S)-4-[[(2S)-2-[[3-[3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C44H67N7O8 — CID 122467604

About methyl (E,4S)-4-[[(2S)-2-[[3-[3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

methyl (E,4S)-4-[[(2S)-2-[[3-[3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 122467604) has the molecular formula C44H67N7O8 and a molecular weight of 822.06 g/mol. Its IUPAC name is methyl (E,4S)-4-[[(2S)-2-[[3-[3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

• Compound Name: methyl (E,4S)-4-[[(2S)-2-[[3-[3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
• PubChem CID: 122467604
• Molecular Formula: C44H67N7O8
• Molecular Weight: 822.06 g/mol
• Exact Mass: 821.51
• IUPAC Name: methyl (E,4S)-4-[[(2S)-2-[[3-[3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
• SMILES: CNC(C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)OC)C(C)C)C(C)(C)C)C(C)(C)c1cccc(NC(=O)OCc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)cc2)c1
• InChI: InChI=1S/C44H67N7O8/c1-25(2)33(22-27(5)41(56)58-14)51(13)40(55)36(43(7,8)9)50-39(54)35(46-12)44(10,11)30-16-15-17-32(23-30)49-42(57)59-24-29-18-20-31(21-19-29)48-37(52)28(6)47-38(53)34(45)26(3)4/h15-23,25-26,28,33-36,46H,24,45H2,1-14H3,(H,47,53)(H,48,52)(H,49,57)(H,50,54)/b27-22+/t28-,33+,34-,35?,36+/m0/s1
• InChIKey: SEQXOXNHULGTCY-CWXNRCAKSA-N
• XLogP: 4.86
• TPSA: 210.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.06
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	6
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 methyl (E,4S)-4-[[(2S)-2-[[3-[3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The IUPAC name of methyl (E,4S)-4-[[(2S)-2-[[3-[3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 122467604) is methyl (E,4S)-4-[[(2S)-2-[[3-[3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

What is the SMILES notation for methyl (E,4S)-4-[[(2S)-2-[[3-[3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The canonical SMILES for methyl (E,4S)-4-[[(2S)-2-[[3-[3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CNC(C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)OC)C(C)C)C(C)(C)C)C(C)(C)c1cccc(NC(=O)OCc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)cc2)c1.

What is the InChIKey of methyl (E,4S)-4-[[(2S)-2-[[3-[3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The InChIKey is SEQXOXNHULGTCY-CWXNRCAKSA-N. The full InChI is InChI=1S/C44H67N7O8/c1-25(2)33(22-27(5)41(56)58-14)51(13)40(55)36(43(7,8)9)50-39(54)35(46-12)44(10,11)30-16-15-17-32(23-30)49-42(57)59-24-29-18-20-31(21-19-29)48-37(52)28(6)47-38(53)34(45)26(3)4/h15-23,25-26,28,33-36,46H,24,45H2,1-14H3,(H,47,53)(H,48,52)(H,49,57)(H,50,54)/b27-22+/t28-,33+,34-,35?,36+/m0/s1.

What are the key properties of methyl (E,4S)-4-[[(2S)-2-[[3-[3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

methyl (E,4S)-4-[[(2S)-2-[[3-[3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 822.06 g/mol, XLogP of 4.86, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,4S)-4-[[(2S)-2-[[3-[3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 122467604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).