(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-difluorophenyl)methylcarbamoyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

C40H50F2N4O3 — CID 59894965

About (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-difluorophenyl)methylcarbamoyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-difluorophenyl)methylcarbamoyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 59894965) has the molecular formula C40H50F2N4O3 and a molecular weight of 672.86 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-difluorophenyl)methylcarbamoyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-difluorophenyl)methylcarbamoyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
• PubChem CID: 59894965
• Molecular Formula: C40H50F2N4O3
• Molecular Weight: 672.86 g/mol
• Exact Mass: 672.39
• IUPAC Name: (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-difluorophenyl)methylcarbamoyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(N(CCc3ccccc3)C(=O)NCc3ccc(F)c(F)c3)CC2)[C@@H](c2ccccc2)C1
• InChI: InChI=1S/C40H50F2N4O3/c41-36-17-16-30(24-37(36)42)25-43-40(49)46(23-18-29-10-4-1-5-11-29)34-19-21-44(22-20-34)26-33-27-45(28-35(33)31-12-6-2-7-13-31)38(39(47)48)32-14-8-3-9-15-32/h1-2,4-7,10-13,16-17,24,32-35,38H,3,8-9,14-15,18-23,25-28H2,(H,43,49)(H,47,48)/t33-,35+,38+/m0/s1
• InChIKey: AMJZUDSFSSWXJT-LLSVDQBTSA-N
• XLogP: 6.93
• TPSA: 76.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.86
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-difluorophenyl)methylcarbamoyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-difluorophenyl)methylcarbamoyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (CID 59894965) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-difluorophenyl)methylcarbamoyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

What is the SMILES notation for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-difluorophenyl)methylcarbamoyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-difluorophenyl)methylcarbamoyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(N(CCc3ccccc3)C(=O)NCc3ccc(F)c(F)c3)CC2)[C@@H](c2ccccc2)C1.

What is the InChIKey of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-difluorophenyl)methylcarbamoyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The InChIKey is AMJZUDSFSSWXJT-LLSVDQBTSA-N. The full InChI is InChI=1S/C40H50F2N4O3/c41-36-17-16-30(24-37(36)42)25-43-40(49)46(23-18-29-10-4-1-5-11-29)34-19-21-44(22-20-34)26-33-27-45(28-35(33)31-12-6-2-7-13-31)38(39(47)48)32-14-8-3-9-15-32/h1-2,4-7,10-13,16-17,24,32-35,38H,3,8-9,14-15,18-23,25-28H2,(H,43,49)(H,47,48)/t33-,35+,38+/m0/s1.

What are the key properties of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-difluorophenyl)methylcarbamoyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-difluorophenyl)methylcarbamoyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid has a molecular weight of 672.86 g/mol, XLogP of 6.93, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-difluorophenyl)methylcarbamoyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 59894965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).