(3R)-3-[[(E)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-3-(1-methyl-5,6-dihydroindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C40H63N5O9 — CID 166894887

About (3R)-3-[[(E)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-3-(1-methyl-5,6-dihydroindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(3R)-3-[[(E)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-3-(1-methyl-5,6-dihydroindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 166894887) has the molecular formula C40H63N5O9 and a molecular weight of 757.97 g/mol. Its IUPAC name is (3R)-3-[[(E)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-3-(1-methyl-5,6-dihydroindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(E)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-3-(1-methyl-5,6-dihydroindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
• PubChem CID: 166894887
• Molecular Formula: C40H63N5O9
• Molecular Weight: 757.97 g/mol
• Exact Mass: 757.46
• IUPAC Name: (3R)-3-[[(E)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-3-(1-methyl-5,6-dihydroindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
• SMILES: C/C(=C\CN(C)C(=O)[C@@H](NC(=O)C(N(C)C(=O)OC(C)(C)C)C(C)(C)c1cn(C)c2c1=CCCC=2)C(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C40H63N5O9/c1-24(32(48)41-27(22-29(46)47)35(51)53-38(5,6)7)20-21-43(13)34(50)30(37(2,3)4)42-33(49)31(45(15)36(52)54-39(8,9)10)40(11,12)26-23-44(14)28-19-17-16-18-25(26)28/h18-20,23,27,30-31H,16-17,21-22H2,1-15H3,(H,41,48)(H,42,49)(H,46,47)/b24-20+/t27-,30-,31?/m1/s1
• InChIKey: OQGWTZPTPWOEEP-FOKWCKAQSA-N
• XLogP: 3.13
• TPSA: 176.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	757.97
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(E)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-3-(1-methyl-5,6-dihydroindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?

The IUPAC name of (3R)-3-[[(E)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-3-(1-methyl-5,6-dihydroindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 166894887) is (3R)-3-[[(E)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-3-(1-methyl-5,6-dihydroindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

What is the SMILES notation for (3R)-3-[[(E)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-3-(1-methyl-5,6-dihydroindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?

The canonical SMILES for (3R)-3-[[(E)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-3-(1-methyl-5,6-dihydroindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is C/C(=C\CN(C)C(=O)[C@@H](NC(=O)C(N(C)C(=O)OC(C)(C)C)C(C)(C)c1cn(C)c2c1=CCCC=2)C(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)OC(C)(C)C.

What is the InChIKey of (3R)-3-[[(E)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-3-(1-methyl-5,6-dihydroindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?

The InChIKey is OQGWTZPTPWOEEP-FOKWCKAQSA-N. The full InChI is InChI=1S/C40H63N5O9/c1-24(32(48)41-27(22-29(46)47)35(51)53-38(5,6)7)20-21-43(13)34(50)30(37(2,3)4)42-33(49)31(45(15)36(52)54-39(8,9)10)40(11,12)26-23-44(14)28-19-17-16-18-25(26)28/h18-20,23,27,30-31H,16-17,21-22H2,1-15H3,(H,41,48)(H,42,49)(H,46,47)/b24-20+/t27-,30-,31?/m1/s1.

What are the key properties of (3R)-3-[[(E)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-3-(1-methyl-5,6-dihydroindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?

(3R)-3-[[(E)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-3-(1-methyl-5,6-dihydroindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 757.97 g/mol, XLogP of 3.13, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(E)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-3-(1-methyl-5,6-dihydroindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 166894887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).