tert-butyl (4S)-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoate

C30H54N6O10 — CID 11082864

About tert-butyl (4S)-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoate

tert-butyl (4S)-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoate (PubChem CID 11082864) has the molecular formula C30H54N6O10 and a molecular weight of 658.79 g/mol. Its IUPAC name is tert-butyl (4S)-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoate
• PubChem CID: 11082864
• Molecular Formula: C30H54N6O10
• Molecular Weight: 658.79 g/mol
• Exact Mass: 658.39
• IUPAC Name: tert-butyl (4S)-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoate
• SMILES: C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H54N6O10/c1-17(34-25(41)18(31)11-13-21(32)37)24(40)33-15-22(38)35-19(12-14-23(39)45-29(5,6)7)26(42)36-20(16-44-28(2,3)4)27(43)46-30(8,9)10/h17-20H,11-16,31H2,1-10H3,(H2,32,37)(H,33,40)(H,34,41)(H,35,38)(H,36,42)/t17-,18-,19-,20-/m0/s1
• InChIKey: AJPLBFSUUYSOBB-MUGJNUQGSA-N
• XLogP: -0.55
• TPSA: 247.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.79
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoate?

The IUPAC name of tert-butyl (4S)-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoate (CID 11082864) is tert-butyl (4S)-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4S)-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4S)-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoate is C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (4S)-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoate?

The InChIKey is AJPLBFSUUYSOBB-MUGJNUQGSA-N. The full InChI is InChI=1S/C30H54N6O10/c1-17(34-25(41)18(31)11-13-21(32)37)24(40)33-15-22(38)35-19(12-14-23(39)45-29(5,6)7)26(42)36-20(16-44-28(2,3)4)27(43)46-30(8,9)10/h17-20H,11-16,31H2,1-10H3,(H2,32,37)(H,33,40)(H,34,41)(H,35,38)(H,36,42)/t17-,18-,19-,20-/m0/s1.

What are the key properties of tert-butyl (4S)-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoate?

tert-butyl (4S)-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoate has a molecular weight of 658.79 g/mol, XLogP of -0.55, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoate is sourced from PubChem (CID 11082864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).