(2S)-2-[[(E)-4-[[2-[[(2S)-3-cyclohexa-1,5-dien-1-yl-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C38H62N4O9 — CID 166894901

About (2S)-2-[[(E)-4-[[2-[[(2S)-3-cyclohexa-1,5-dien-1-yl-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

(2S)-2-[[(E)-4-[[2-[[(2S)-3-cyclohexa-1,5-dien-1-yl-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 166894901) has the molecular formula C38H62N4O9 and a molecular weight of 718.93 g/mol. Its IUPAC name is (2S)-2-[[(E)-4-[[2-[[(2S)-3-cyclohexa-1,5-dien-1-yl-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(E)-4-[[2-[[(2S)-3-cyclohexa-1,5-dien-1-yl-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
• PubChem CID: 166894901
• Molecular Formula: C38H62N4O9
• Molecular Weight: 718.93 g/mol
• Exact Mass: 718.45
• IUPAC Name: (2S)-2-[[(E)-4-[[2-[[(2S)-3-cyclohexa-1,5-dien-1-yl-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
• SMILES: C/C(=C\CN(C)C(=O)C(NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)C1=CCCC=C1)C(C)(C)C)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C38H62N4O9/c1-24(30(44)39-26(33(47)48)20-21-27(43)50-36(5,6)7)22-23-41(13)32(46)28(35(2,3)4)40-31(45)29(42(14)34(49)51-37(8,9)10)38(11,12)25-18-16-15-17-19-25/h16,18-19,22,26,28-29H,15,17,20-21,23H2,1-14H3,(H,39,44)(H,40,45)(H,47,48)/b24-22+/t26-,28?,29+/m0/s1
• InChIKey: HCDYXWBNPHACQK-OJVAFIEDSA-N
• XLogP: 5.15
• TPSA: 171.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.93
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-4-[[2-[[(2S)-3-cyclohexa-1,5-dien-1-yl-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[(E)-4-[[2-[[(2S)-3-cyclohexa-1,5-dien-1-yl-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 166894901) is (2S)-2-[[(E)-4-[[2-[[(2S)-3-cyclohexa-1,5-dien-1-yl-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[(E)-4-[[2-[[(2S)-3-cyclohexa-1,5-dien-1-yl-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[(E)-4-[[2-[[(2S)-3-cyclohexa-1,5-dien-1-yl-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is C/C(=C\CN(C)C(=O)C(NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)C1=CCCC=C1)C(C)(C)C)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(E)-4-[[2-[[(2S)-3-cyclohexa-1,5-dien-1-yl-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

The InChIKey is HCDYXWBNPHACQK-OJVAFIEDSA-N. The full InChI is InChI=1S/C38H62N4O9/c1-24(30(44)39-26(33(47)48)20-21-27(43)50-36(5,6)7)22-23-41(13)32(46)28(35(2,3)4)40-31(45)29(42(14)34(49)51-37(8,9)10)38(11,12)25-18-16-15-17-19-25/h16,18-19,22,26,28-29H,15,17,20-21,23H2,1-14H3,(H,39,44)(H,40,45)(H,47,48)/b24-22+/t26-,28?,29+/m0/s1.

What are the key properties of (2S)-2-[[(E)-4-[[2-[[(2S)-3-cyclohexa-1,5-dien-1-yl-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

(2S)-2-[[(E)-4-[[2-[[(2S)-3-cyclohexa-1,5-dien-1-yl-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 718.93 g/mol, XLogP of 5.15, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(E)-4-[[2-[[(2S)-3-cyclohexa-1,5-dien-1-yl-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 166894901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).