(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(4-cyclopropyloxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid

C38H52N4O3 — CID 59959235

About (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(4-cyclopropyloxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid

(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(4-cyclopropyloxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (PubChem CID 59959235) has the molecular formula C38H52N4O3 and a molecular weight of 612.86 g/mol. Its IUPAC name is (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(4-cyclopropyloxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(4-cyclopropyloxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
• PubChem CID: 59959235
• Molecular Formula: C38H52N4O3
• Molecular Weight: 612.86 g/mol
• Exact Mass: 612.40
• IUPAC Name: (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(4-cyclopropyloxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC5CC5)cc4)nn3CC)CC2)[C@@H](c2cccc(C)c2)C1
• InChI: InChI=1S/C38H52N4O3/c1-5-27(4)37(38(43)44)41-24-31(35(25-41)30-9-7-8-26(3)20-30)23-40-18-16-29(17-19-40)36-22-32(39-42(36)6-2)21-28-10-12-33(13-11-28)45-34-14-15-34/h7-13,20,22,27,29,31,34-35,37H,5-6,14-19,21,23-25H2,1-4H3,(H,43,44)/t27-,31-,35+,37+/m0/s1
• InChIKey: FSGOUTYRYGBBCX-XKYGAVHWSA-N
• XLogP: 6.74
• TPSA: 70.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.86
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(4-cyclopropyloxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?

The IUPAC name of (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(4-cyclopropyloxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (CID 59959235) is (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(4-cyclopropyloxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid.

What is the SMILES notation for (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(4-cyclopropyloxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?

The canonical SMILES for (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(4-cyclopropyloxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC5CC5)cc4)nn3CC)CC2)[C@@H](c2cccc(C)c2)C1.

What is the InChIKey of (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(4-cyclopropyloxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?

The InChIKey is FSGOUTYRYGBBCX-XKYGAVHWSA-N. The full InChI is InChI=1S/C38H52N4O3/c1-5-27(4)37(38(43)44)41-24-31(35(25-41)30-9-7-8-26(3)20-30)23-40-18-16-29(17-19-40)36-22-32(39-42(36)6-2)21-28-10-12-33(13-11-28)45-34-14-15-34/h7-13,20,22,27,29,31,34-35,37H,5-6,14-19,21,23-25H2,1-4H3,(H,43,44)/t27-,31-,35+,37+/m0/s1.

What are the key properties of (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(4-cyclopropyloxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?

(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(4-cyclopropyloxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid has a molecular weight of 612.86 g/mol, XLogP of 6.74, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(4-cyclopropyloxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 59959235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).