(2S,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-1-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-3-methylpentanoic acid

C40H51N3O2 — CID 59959139

About (2S,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-1-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-3-methylpentanoic acid

(2S,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-1-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-3-methylpentanoic acid (PubChem CID 59959139) has the molecular formula C40H51N3O2 and a molecular weight of 605.87 g/mol. Its IUPAC name is (2S,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-1-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-1-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-3-methylpentanoic acid
• PubChem CID: 59959139
• Molecular Formula: C40H51N3O2
• Molecular Weight: 605.87 g/mol
• Exact Mass: 605.40
• IUPAC Name: (2S,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-1-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-3-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](C(=O)O)C1C[C@H](CN2CCC(c3cc(Cc4cccc5ccccc45)nn3CC)CC2)[C@@H](c2cccc(C)c2)C1
• InChI: InChI=1S/C40H51N3O2/c1-5-28(4)39(40(44)45)33-22-34(37(24-33)31-14-9-11-27(3)21-31)26-42-19-17-30(18-20-42)38-25-35(41-43(38)6-2)23-32-15-10-13-29-12-7-8-16-36(29)32/h7-16,21,25,28,30,33-34,37,39H,5-6,17-20,22-24,26H2,1-4H3,(H,44,45)/t28-,33?,34+,37+,39-/m0/s1
• InChIKey: IWFKVCFBSMWAJX-AHYQHFMJSA-N
• XLogP: 8.69
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.87
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-1-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-3-methylpentanoic acid?

The IUPAC name of (2S,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-1-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-3-methylpentanoic acid (CID 59959139) is (2S,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-1-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-3-methylpentanoic acid.

What is the SMILES notation for (2S,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-1-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-3-methylpentanoic acid?

The canonical SMILES for (2S,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-1-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-3-methylpentanoic acid is CC[C@H](C)[C@H](C(=O)O)C1C[C@H](CN2CCC(c3cc(Cc4cccc5ccccc45)nn3CC)CC2)[C@@H](c2cccc(C)c2)C1.

What is the InChIKey of (2S,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-1-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-3-methylpentanoic acid?

The InChIKey is IWFKVCFBSMWAJX-AHYQHFMJSA-N. The full InChI is InChI=1S/C40H51N3O2/c1-5-28(4)39(40(44)45)33-22-34(37(24-33)31-14-9-11-27(3)21-31)26-42-19-17-30(18-20-42)38-25-35(41-43(38)6-2)23-32-15-10-13-29-12-7-8-16-36(29)32/h7-16,21,25,28,30,33-34,37,39H,5-6,17-20,22-24,26H2,1-4H3,(H,44,45)/t28-,33?,34+,37+,39-/m0/s1.

What are the key properties of (2S,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-1-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-3-methylpentanoic acid?

(2S,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-1-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-3-methylpentanoic acid has a molecular weight of 605.87 g/mol, XLogP of 8.69, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-1-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-3-methylpentanoic acid is sourced from PubChem (CID 59959139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).