tert-butyl (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate

C30H54N4O9 — CID 11050354

About tert-butyl (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate

tert-butyl (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate (PubChem CID 11050354) has the molecular formula C30H54N4O9 and a molecular weight of 614.78 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 11050354
• Molecular Formula: C30H54N4O9
• Molecular Weight: 614.78 g/mol
• Exact Mass: 614.39
• IUPAC Name: tert-butyl (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
• SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@H](CO)CC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C30H54N4O9/c1-17(2)14-22(31-19(5)36)27(40)33-21(12-13-23(37)42-29(6,7)8)26(39)34-25(18(3)4)28(41)32-20(16-35)15-24(38)43-30(9,10)11/h17-18,20-22,25,35H,12-16H2,1-11H3,(H,31,36)(H,32,41)(H,33,40)(H,34,39)/t20-,21-,22-,25-/m0/s1
• InChIKey: GNCJJVLSWNLVNS-UEOMBKFZSA-N
• XLogP: 1.49
• TPSA: 189.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.78
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of tert-butyl (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate (CID 11050354) is tert-butyl (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@H](CO)CC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate?

The InChIKey is GNCJJVLSWNLVNS-UEOMBKFZSA-N. The full InChI is InChI=1S/C30H54N4O9/c1-17(2)14-22(31-19(5)36)27(40)33-21(12-13-23(37)42-29(6,7)8)26(39)34-25(18(3)4)28(41)32-20(16-35)15-24(38)43-30(9,10)11/h17-18,20-22,25,35H,12-16H2,1-11H3,(H,31,36)(H,32,41)(H,33,40)(H,34,39)/t20-,21-,22-,25-/m0/s1.

What are the key properties of tert-butyl (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate?

tert-butyl (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate has a molecular weight of 614.78 g/mol, XLogP of 1.49, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 11050354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).