(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid

C25H41N5O8S — CID 155905075

About (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid (PubChem CID 155905075) has the molecular formula C25H41N5O8S and a molecular weight of 571.70 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
• PubChem CID: 155905075
• Molecular Formula: C25H41N5O8S
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.27
• IUPAC Name: (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
• SMILES: CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C25H41N5O8S/c1-24(2,3)37-19(31)9-8-16(20(32)29-18(22(34)35)12-15-13-26-14-27-15)28-21(33)17(10-11-39-7)30-23(36)38-25(4,5)6/h13-14,16-18H,8-12H2,1-7H3,(H,26,27)(H,28,33)(H,29,32)(H,30,36)(H,34,35)/t16-,17+,18-/m0/s1
• InChIKey: WDRXZNMQJFMJMR-KSZLIROESA-N
• XLogP: 1.77
• TPSA: 188.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid (CID 155905075) is (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid is CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid?

The InChIKey is WDRXZNMQJFMJMR-KSZLIROESA-N. The full InChI is InChI=1S/C25H41N5O8S/c1-24(2,3)37-19(31)9-8-16(20(32)29-18(22(34)35)12-15-13-26-14-27-15)28-21(33)17(10-11-39-7)30-23(36)38-25(4,5)6/h13-14,16-18H,8-12H2,1-7H3,(H,26,27)(H,28,33)(H,29,32)(H,30,36)(H,34,35)/t16-,17+,18-/m0/s1.

What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid?

(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid has a molecular weight of 571.70 g/mol, XLogP of 1.77, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid is sourced from PubChem (CID 155905075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).