(5S)-5-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoic acid

C34H36N2O8 — CID 161463699

About (5S)-5-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoic acid

(5S)-5-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoic acid (PubChem CID 161463699) has the molecular formula C34H36N2O8 and a molecular weight of 600.67 g/mol. Its IUPAC name is (5S)-5-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoic acid.

Molecular Properties

• Compound Name: (5S)-5-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoic acid
• PubChem CID: 161463699
• Molecular Formula: C34H36N2O8
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.25
• IUPAC Name: (5S)-5-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoic acid
• SMILES: C[C@H](CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)CCC(=O)O
• InChI: InChI=1S/C34H36N2O8/c1-20(33(42)35-21(2)30(38)15-16-32(40)41)17-31(39)29(18-22-11-13-23(37)14-12-22)36-34(43)44-19-28-26-9-5-3-7-24(26)25-8-4-6-10-27(25)28/h3-14,20-21,28-29,37H,15-19H2,1-2H3,(H,35,42)(H,36,43)(H,40,41)/t20-,21+,29+/m1/s1
• InChIKey: HNNCCNGOCPGOEC-CGQTXMLISA-N
• XLogP: 4.38
• TPSA: 159.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoic acid?

The IUPAC name of (5S)-5-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoic acid (CID 161463699) is (5S)-5-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoic acid.

What is the SMILES notation for (5S)-5-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoic acid?

The canonical SMILES for (5S)-5-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoic acid is C[C@H](CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)CCC(=O)O.

What is the InChIKey of (5S)-5-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoic acid?

The InChIKey is HNNCCNGOCPGOEC-CGQTXMLISA-N. The full InChI is InChI=1S/C34H36N2O8/c1-20(33(42)35-21(2)30(38)15-16-32(40)41)17-31(39)29(18-22-11-13-23(37)14-12-22)36-34(43)44-19-28-26-9-5-3-7-24(26)25-8-4-6-10-27(25)28/h3-14,20-21,28-29,37H,15-19H2,1-2H3,(H,35,42)(H,36,43)(H,40,41)/t20-,21+,29+/m1/s1.

What are the key properties of (5S)-5-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoic acid?

(5S)-5-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoic acid has a molecular weight of 600.67 g/mol, XLogP of 4.38, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoic acid is sourced from PubChem (CID 161463699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).