(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[cyclopropylmethyl-[3-(4-nitrophenyl)propanoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

C37H50N4O5 — CID 159126666

About (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[cyclopropylmethyl-[3-(4-nitrophenyl)propanoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[cyclopropylmethyl-[3-(4-nitrophenyl)propanoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 159126666) has the molecular formula C37H50N4O5 and a molecular weight of 630.83 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[cyclopropylmethyl-[3-(4-nitrophenyl)propanoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[cyclopropylmethyl-[3-(4-nitrophenyl)propanoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
• PubChem CID: 159126666
• Molecular Formula: C37H50N4O5
• Molecular Weight: 630.83 g/mol
• Exact Mass: 630.38
• IUPAC Name: (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[cyclopropylmethyl-[3-(4-nitrophenyl)propanoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(N(CC3CC3)C(=O)CCc3ccc([N+](=O)[O-])cc3)CC2)[C@@H](c2ccccc2)C1
• InChI: InChI=1S/C37H50N4O5/c42-35(18-15-27-13-16-33(17-14-27)41(45)46)40(23-28-11-12-28)32-19-21-38(22-20-32)24-31-25-39(26-34(31)29-7-3-1-4-8-29)36(37(43)44)30-9-5-2-6-10-30/h1,3-4,7-8,13-14,16-17,28,30-32,34,36H,2,5-6,9-12,15,18-26H2,(H,43,44)/t31-,34+,36+/m0/s1
• InChIKey: ASLUWGZTOADNFC-FFPQSLRISA-N
• XLogP: 5.98
• TPSA: 107.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.83
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[cyclopropylmethyl-[3-(4-nitrophenyl)propanoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (CID 159126666) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[cyclopropylmethyl-[3-(4-nitrophenyl)propanoyl]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-[cyclopropylmethyl-[3-(4-nitrophenyl)propanoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[cyclopropylmethyl-[3-(4-nitrophenyl)propanoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(N(CC3CC3)C(=O)CCc3ccc([N+](=O)[O-])cc3)CC2)[C@@H](c2ccccc2)C1.

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

The InChIKey is ASLUWGZTOADNFC-FFPQSLRISA-N. The full InChI is InChI=1S/C37H50N4O5/c42-35(18-15-27-13-16-33(17-14-27)41(45)46)40(23-28-11-12-28)32-19-21-38(22-20-32)24-31-25-39(26-34(31)29-7-3-1-4-8-29)36(37(43)44)30-9-5-2-6-10-30/h1,3-4,7-8,13-14,16-17,28,30-32,34,36H,2,5-6,9-12,15,18-26H2,(H,43,44)/t31-,34+,36+/m0/s1.

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

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[cyclopropylmethyl-[3-(4-nitrophenyl)propanoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid has a molecular weight of 630.83 g/mol, XLogP of 5.98, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[cyclopropylmethyl-[3-(4-nitrophenyl)propanoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 159126666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).