(2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;N,N'-diamino-4-[3-(4-hydroxy-1-methylpiperidin-4-yl)propyl]benzenecarboximidamide

C34H52N6O3 — CID 142021142

About (2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;N,N'-diamino-4-[3-(4-hydroxy-1-methylpiperidin-4-yl)propyl]benzenecarboximidamide

(2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;N,N'-diamino-4-[3-(4-hydroxy-1-methylpiperidin-4-yl)propyl]benzenecarboximidamide (PubChem CID 142021142) has the molecular formula C34H52N6O3 and a molecular weight of 592.83 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;N,N'-diamino-4-[3-(4-hydroxy-1-methylpiperidin-4-yl)propyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: (2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;N,N'-diamino-4-[3-(4-hydroxy-1-methylpiperidin-4-yl)propyl]benzenecarboximidamide
• PubChem CID: 142021142
• Molecular Formula: C34H52N6O3
• Molecular Weight: 592.83 g/mol
• Exact Mass: 592.41
• IUPAC Name: (2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;N,N'-diamino-4-[3-(4-hydroxy-1-methylpiperidin-4-yl)propyl]benzenecarboximidamide
• SMILES: CN1CCC(O)(CCCc2ccc(/C(=N/N)NN)cc2)CC1.O=C(O)[C@@H](C1CCCCC1)N1CC[C@@H](c2ccccc2)C1
• InChI: InChI=1S/C18H25NO2.C16H27N5O/c20-18(21)17(15-9-5-2-6-10-15)19-12-11-16(13-19)14-7-3-1-4-8-14;1-21-11-9-16(22,10-12-21)8-2-3-13-4-6-14(7-5-13)15(19-17)20-18/h1,3-4,7-8,15-17H,2,5-6,9-13H2,(H,20,21);4-7,22H,2-3,8-12,17-18H2,1H3,(H,19,20)/t16-,17-;/m1./s1
• InChIKey: FLMQJTUJFSOBPG-GBNZRNLASA-N
• XLogP: 4.06
• TPSA: 140.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.83
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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)-3-phenylpyrrolidin-1-yl]acetic acid;N,N'-diamino-4-[3-(4-hydroxy-1-methylpiperidin-4-yl)propyl]benzenecarboximidamide?

The IUPAC name of (2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;N,N'-diamino-4-[3-(4-hydroxy-1-methylpiperidin-4-yl)propyl]benzenecarboximidamide (CID 142021142) is (2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;N,N'-diamino-4-[3-(4-hydroxy-1-methylpiperidin-4-yl)propyl]benzenecarboximidamide.

What is the SMILES notation for (2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;N,N'-diamino-4-[3-(4-hydroxy-1-methylpiperidin-4-yl)propyl]benzenecarboximidamide?

The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;N,N'-diamino-4-[3-(4-hydroxy-1-methylpiperidin-4-yl)propyl]benzenecarboximidamide is CN1CCC(O)(CCCc2ccc(/C(=N/N)NN)cc2)CC1.O=C(O)[C@@H](C1CCCCC1)N1CC[C@@H](c2ccccc2)C1.

What is the InChIKey of (2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;N,N'-diamino-4-[3-(4-hydroxy-1-methylpiperidin-4-yl)propyl]benzenecarboximidamide?

The InChIKey is FLMQJTUJFSOBPG-GBNZRNLASA-N. The full InChI is InChI=1S/C18H25NO2.C16H27N5O/c20-18(21)17(15-9-5-2-6-10-15)19-12-11-16(13-19)14-7-3-1-4-8-14;1-21-11-9-16(22,10-12-21)8-2-3-13-4-6-14(7-5-13)15(19-17)20-18/h1,3-4,7-8,15-17H,2,5-6,9-13H2,(H,20,21);4-7,22H,2-3,8-12,17-18H2,1H3,(H,19,20)/t16-,17-;/m1./s1.

What are the key properties of (2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;N,N'-diamino-4-[3-(4-hydroxy-1-methylpiperidin-4-yl)propyl]benzenecarboximidamide?

(2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;N,N'-diamino-4-[3-(4-hydroxy-1-methylpiperidin-4-yl)propyl]benzenecarboximidamide has a molecular weight of 592.83 g/mol, XLogP of 4.06, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;N,N'-diamino-4-[3-(4-hydroxy-1-methylpiperidin-4-yl)propyl]benzenecarboximidamide is sourced from PubChem (CID 142021142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).