2-[(R)-[(3R)-1-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid

C26H41ClN4O4 — CID 68717033

About 2-[(R)-[(3R)-1-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid

2-[(R)-[(3R)-1-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid (PubChem CID 68717033) has the molecular formula C26H41ClN4O4 and a molecular weight of 509.09 g/mol. Its IUPAC name is 2-[(R)-[(3R)-1-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[(R)-[(3R)-1-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid
• PubChem CID: 68717033
• Molecular Formula: C26H41ClN4O4
• Molecular Weight: 509.09 g/mol
• Exact Mass: 508.28
• IUPAC Name: 2-[(R)-[(3R)-1-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid
• SMILES: C[C@@H](N)[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)O)c2cccc(Cl)c2)C1
• InChI: InChI=1S/C26H41ClN4O4/c1-18(28)23(15-19-7-3-2-4-8-19)30-25(32)31-13-6-10-21(17-31)24(35-14-12-29-26(33)34)20-9-5-11-22(27)16-20/h5,9,11,16,18-19,21,23-24,29H,2-4,6-8,10,12-15,17,28H2,1H3,(H,30,32)(H,33,34)/t18-,21-,23+,24+/m1/s1
• InChIKey: YWIKCTLHVKFLNV-JIYUALFRSA-N
• XLogP: 4.77
• TPSA: 116.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.09
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-[(3R)-1-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid?

The IUPAC name of 2-[(R)-[(3R)-1-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid (CID 68717033) is 2-[(R)-[(3R)-1-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid.

What is the SMILES notation for 2-[(R)-[(3R)-1-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid?

The canonical SMILES for 2-[(R)-[(3R)-1-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid is C[C@@H](N)[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)O)c2cccc(Cl)c2)C1.

What is the InChIKey of 2-[(R)-[(3R)-1-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid?

The InChIKey is YWIKCTLHVKFLNV-JIYUALFRSA-N. The full InChI is InChI=1S/C26H41ClN4O4/c1-18(28)23(15-19-7-3-2-4-8-19)30-25(32)31-13-6-10-21(17-31)24(35-14-12-29-26(33)34)20-9-5-11-22(27)16-20/h5,9,11,16,18-19,21,23-24,29H,2-4,6-8,10,12-15,17,28H2,1H3,(H,30,32)(H,33,34)/t18-,21-,23+,24+/m1/s1.

What are the key properties of 2-[(R)-[(3R)-1-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid?

2-[(R)-[(3R)-1-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid has a molecular weight of 509.09 g/mol, XLogP of 4.77, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(R)-[(3R)-1-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid is sourced from PubChem (CID 68717033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).