(3S,4R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylcarbamoyl]-4-phenylpentanoic acid

C38H39ClN2O5 — CID 146583880

About (3S,4R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylcarbamoyl]-4-phenylpentanoic acid

(3S,4R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylcarbamoyl]-4-phenylpentanoic acid (PubChem CID 146583880) has the molecular formula C38H39ClN2O5 and a molecular weight of 639.19 g/mol. Its IUPAC name is (3S,4R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylcarbamoyl]-4-phenylpentanoic acid.

Molecular Properties

• Compound Name: (3S,4R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylcarbamoyl]-4-phenylpentanoic acid
• PubChem CID: 146583880
• Molecular Formula: C38H39ClN2O5
• Molecular Weight: 639.19 g/mol
• Exact Mass: 638.25
• IUPAC Name: (3S,4R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylcarbamoyl]-4-phenylpentanoic acid
• SMILES: C[C@@H](c1ccccc1)[C@H](CC(=O)O)C(=O)N(C)C[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C38H39ClN2O5/c1-25(27-11-5-4-6-12-27)34(22-36(42)43)37(44)40(2)23-29(21-26-17-19-28(39)20-18-26)41(3)38(45)46-24-35-32-15-9-7-13-30(32)31-14-8-10-16-33(31)35/h4-20,25,29,34-35H,21-24H2,1-3H3,(H,42,43)/t25-,29+,34-/m0/s1
• InChIKey: BZEPUCQGRQSASR-JCZAGFSOSA-N
• XLogP: 7.49
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.19
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylcarbamoyl]-4-phenylpentanoic acid?

The IUPAC name of (3S,4R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylcarbamoyl]-4-phenylpentanoic acid (CID 146583880) is (3S,4R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylcarbamoyl]-4-phenylpentanoic acid.

What is the SMILES notation for (3S,4R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylcarbamoyl]-4-phenylpentanoic acid?

The canonical SMILES for (3S,4R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylcarbamoyl]-4-phenylpentanoic acid is C[C@@H](c1ccccc1)[C@H](CC(=O)O)C(=O)N(C)C[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of (3S,4R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylcarbamoyl]-4-phenylpentanoic acid?

The InChIKey is BZEPUCQGRQSASR-JCZAGFSOSA-N. The full InChI is InChI=1S/C38H39ClN2O5/c1-25(27-11-5-4-6-12-27)34(22-36(42)43)37(44)40(2)23-29(21-26-17-19-28(39)20-18-26)41(3)38(45)46-24-35-32-15-9-7-13-30(32)31-14-8-10-16-33(31)35/h4-20,25,29,34-35H,21-24H2,1-3H3,(H,42,43)/t25-,29+,34-/m0/s1.

What are the key properties of (3S,4R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylcarbamoyl]-4-phenylpentanoic acid?

(3S,4R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylcarbamoyl]-4-phenylpentanoic acid has a molecular weight of 639.19 g/mol, XLogP of 7.49, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylcarbamoyl]-4-phenylpentanoic acid is sourced from PubChem (CID 146583880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).