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

C41H63N5O9 — CID 167031572

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

(2S)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 167031572) has the molecular formula C41H63N5O9 and a molecular weight of 769.98 g/mol. Its IUPAC name is (2S)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
• PubChem CID: 167031572
• Molecular Formula: C41H63N5O9
• Molecular Weight: 769.98 g/mol
• Exact Mass: 769.46
• IUPAC Name: (2S)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-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)c1cn(C)c2ccccc12)C(C)(C)C)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C41H63N5O9/c1-25(33(48)42-28(36(51)52)20-21-30(47)54-39(5,6)7)22-23-44(13)35(50)31(38(2,3)4)43-34(49)32(46(15)37(53)55-40(8,9)10)41(11,12)27-24-45(14)29-19-17-16-18-26(27)29/h16-19,22,24,28,31-32H,20-21,23H2,1-15H3,(H,42,48)(H,43,49)(H,51,52)/b25-22+/t28-,31?,32+/m0/s1
• InChIKey: WUCHSNLBODTFMV-HIWIURNESA-N
• XLogP: 5.32
• TPSA: 176.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.98
LogP ≤ 5	5.32
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 (2S)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 167031572) is (2S)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-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-[[3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-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)c1cn(C)c2ccccc12)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-[[3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

The InChIKey is WUCHSNLBODTFMV-HIWIURNESA-N. The full InChI is InChI=1S/C41H63N5O9/c1-25(33(48)42-28(36(51)52)20-21-30(47)54-39(5,6)7)22-23-44(13)35(50)31(38(2,3)4)43-34(49)32(46(15)37(53)55-40(8,9)10)41(11,12)27-24-45(14)29-19-17-16-18-26(27)29/h16-19,22,24,28,31-32H,20-21,23H2,1-15H3,(H,42,48)(H,43,49)(H,51,52)/b25-22+/t28-,31?,32+/m0/s1.

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

(2S)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 769.98 g/mol, XLogP of 5.32, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 167031572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).