(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

C51H69N5O12 — CID 175816746

About (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 175816746) has the molecular formula C51H69N5O12 and a molecular weight of 944.14 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
• PubChem CID: 175816746
• Molecular Formula: C51H69N5O12
• Molecular Weight: 944.14 g/mol
• Exact Mass: 943.49
• IUPAC Name: (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
• SMILES: C[C@@H](OC(C)(C)C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C51H69N5O12/c1-30(66-49(3,4)5)42(46(61)53-39(27-32-19-13-12-14-20-32)45(60)56-43(47(62)63)31(2)67-50(6,7)8)55-40(57)28-52-44(59)38(25-26-41(58)68-51(9,10)11)54-48(64)65-29-37-35-23-17-15-21-33(35)34-22-16-18-24-36(34)37/h12-24,30-31,37-39,42-43H,25-29H2,1-11H3,(H,52,59)(H,53,61)(H,54,64)(H,55,57)(H,56,60)(H,62,63)/t30-,31-,38+,39+,42+,43+/m1/s1
• InChIKey: WJUJBIUJGSZUOJ-LHUBNPETSA-N
• XLogP: 5.32
• TPSA: 236.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	944.14
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?

The IUPAC name of (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 175816746) is (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

What is the SMILES notation for (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?

The canonical SMILES for (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is C[C@@H](OC(C)(C)C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?

The InChIKey is WJUJBIUJGSZUOJ-LHUBNPETSA-N. The full InChI is InChI=1S/C51H69N5O12/c1-30(66-49(3,4)5)42(46(61)53-39(27-32-19-13-12-14-20-32)45(60)56-43(47(62)63)31(2)67-50(6,7)8)55-40(57)28-52-44(59)38(25-26-41(58)68-51(9,10)11)54-48(64)65-29-37-35-23-17-15-21-33(35)34-22-16-18-24-36(34)37/h12-24,30-31,37-39,42-43H,25-29H2,1-11H3,(H,52,59)(H,53,61)(H,54,64)(H,55,57)(H,56,60)(H,62,63)/t30-,31-,38+,39+,42+,43+/m1/s1.

What are the key properties of (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?

(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 944.14 g/mol, XLogP of 5.32, 21 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 175816746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).