2-[(S)-(3-chlorophenyl)-[(2R)-4-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid

About 2-[(S)-(3-chlorophenyl)-[(2R)-4-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid

2-[(S)-(3-chlorophenyl)-[(2R)-4-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid (PubChem CID 69041579) has the molecular formula C26H41ClN4O6 and a molecular weight of 541.09 g/mol. Its IUPAC name is 2-[(S)-(3-chlorophenyl)-[(2R)-4-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid.

Molecular Properties

Compound Name	2-[(S)-(3-chlorophenyl)-[(2R)-4-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid
PubChem CID	69041579
Molecular Formula	C26H41ClN4O6
Molecular Weight	541.09 g/mol
Exact Mass	540.27
IUPAC Name	2-[(S)-(3-chlorophenyl)-[(2R)-4-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid
SMILES	CNC[C@@H](O)[C@H](CC1CCCCC1)NC(=O)N1CCO[C@@H]([C@@H](OCCNC(=O)O)c2cccc(Cl)c2)C1
InChI	InChI=1S/C26H41ClN4O6/c1-28-16-22(32)21(14-18-6-3-2-4-7-18)30-25(33)31-11-13-36-23(17-31)24(37-12-10-29-26(34)35)19-8-5-9-20(27)15-19/h5,8-9,15,18,21-24,28-29,32H,2-4,6-7,10-14,16-17H2,1H3,(H,30,33)(H,34,35)/t21-,22+,23+,24-/m0/s1
InChIKey	XLRRKCVYDPMEAZ-KEZOAJOQSA-N
XLogP	2.99
TPSA	132.39 Å²
H-Bond Donors	5
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.09
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(3-chlorophenyl)-[(2R)-4-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid?

The IUPAC name of 2-[(S)-(3-chlorophenyl)-[(2R)-4-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid (CID 69041579) is 2-[(S)-(3-chlorophenyl)-[(2R)-4-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid.

What is the SMILES notation for 2-[(S)-(3-chlorophenyl)-[(2R)-4-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid?

The canonical SMILES for 2-[(S)-(3-chlorophenyl)-[(2R)-4-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid is CNC[C@@H](O)[C@H](CC1CCCCC1)NC(=O)N1CCO[C@@H]([C@@H](OCCNC(=O)O)c2cccc(Cl)c2)C1.

What is the InChIKey of 2-[(S)-(3-chlorophenyl)-[(2R)-4-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid?

The InChIKey is XLRRKCVYDPMEAZ-KEZOAJOQSA-N. The full InChI is InChI=1S/C26H41ClN4O6/c1-28-16-22(32)21(14-18-6-3-2-4-7-18)30-25(33)31-11-13-36-23(17-31)24(37-12-10-29-26(34)35)19-8-5-9-20(27)15-19/h5,8-9,15,18,21-24,28-29,32H,2-4,6-7,10-14,16-17H2,1H3,(H,30,33)(H,34,35)/t21-,22+,23+,24-/m0/s1.

What are the key properties of 2-[(S)-(3-chlorophenyl)-[(2R)-4-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid?

2-[(S)-(3-chlorophenyl)-[(2R)-4-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid has a molecular weight of 541.09 g/mol, XLogP of 2.99, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(S)-(3-chlorophenyl)-[(2R)-4-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid is sourced from PubChem (CID 69041579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).