methyl (2S,4Z)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-4-cyclohexyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-ethenylhepta-4,6-dienoate

C40H67N5O8 — CID 118427647

About methyl (2S,4Z)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-4-cyclohexyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-ethenylhepta-4,6-dienoate

methyl (2S,4Z)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-4-cyclohexyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-ethenylhepta-4,6-dienoate (PubChem CID 118427647) has the molecular formula C40H67N5O8 and a molecular weight of 746.00 g/mol. Its IUPAC name is methyl (2S,4Z)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-4-cyclohexyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-ethenylhepta-4,6-dienoate.

Molecular Properties

• Compound Name: methyl (2S,4Z)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-4-cyclohexyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-ethenylhepta-4,6-dienoate
• PubChem CID: 118427647
• Molecular Formula: C40H67N5O8
• Molecular Weight: 746.00 g/mol
• Exact Mass: 745.50
• IUPAC Name: methyl (2S,4Z)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-4-cyclohexyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-ethenylhepta-4,6-dienoate
• SMILES: C=C/C=C(\C=C)C[C@H](NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H](C1CCCCC1)N(C)C(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C)C(=O)OC
• InChI: InChI=1S/C40H67N5O8/c1-12-18-27(13-2)23-29(38(49)53-11)42-36(47)26(5)35(52-10)30-21-17-22-45(30)32(46)24-31(51-9)34(28-19-15-14-16-20-28)44(8)37(48)33(25(3)4)43-39(50)40(6,7)41/h12-13,18,25-26,28-31,33-35H,1-2,14-17,19-24,41H2,3-11H3,(H,42,47)(H,43,50)/b27-18+/t26-,29+,30+,31-,33+,34+,35-/m1/s1
• InChIKey: PBDJTFAYEBJVGH-CVVDIZIYSA-N
• XLogP: 3.67
• TPSA: 169.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.00
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4Z)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-4-cyclohexyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-ethenylhepta-4,6-dienoate?

The IUPAC name of methyl (2S,4Z)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-4-cyclohexyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-ethenylhepta-4,6-dienoate (CID 118427647) is methyl (2S,4Z)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-4-cyclohexyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-ethenylhepta-4,6-dienoate.

What is the SMILES notation for methyl (2S,4Z)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-4-cyclohexyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-ethenylhepta-4,6-dienoate?

The canonical SMILES for methyl (2S,4Z)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-4-cyclohexyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-ethenylhepta-4,6-dienoate is C=C/C=C(\C=C)C[C@H](NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H](C1CCCCC1)N(C)C(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C)C(=O)OC.

What is the InChIKey of methyl (2S,4Z)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-4-cyclohexyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-ethenylhepta-4,6-dienoate?

The InChIKey is PBDJTFAYEBJVGH-CVVDIZIYSA-N. The full InChI is InChI=1S/C40H67N5O8/c1-12-18-27(13-2)23-29(38(49)53-11)42-36(47)26(5)35(52-10)30-21-17-22-45(30)32(46)24-31(51-9)34(28-19-15-14-16-20-28)44(8)37(48)33(25(3)4)43-39(50)40(6,7)41/h12-13,18,25-26,28-31,33-35H,1-2,14-17,19-24,41H2,3-11H3,(H,42,47)(H,43,50)/b27-18+/t26-,29+,30+,31-,33+,34+,35-/m1/s1.

What are the key properties of methyl (2S,4Z)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-4-cyclohexyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-ethenylhepta-4,6-dienoate?

methyl (2S,4Z)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-4-cyclohexyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-ethenylhepta-4,6-dienoate has a molecular weight of 746.00 g/mol, XLogP of 3.67, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4Z)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-4-cyclohexyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-ethenylhepta-4,6-dienoate is sourced from PubChem (CID 118427647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).