2-[(1S)-1-(3-chlorophenyl)-3-[ethyl-[[(2S)-1-(methylamino)-3-[(3R)-oxan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethyl-methylcarbamic acid

C25H41ClN4O5 — CID 66704463

About 2-[(1S)-1-(3-chlorophenyl)-3-[ethyl-[[(2S)-1-(methylamino)-3-[(3R)-oxan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethyl-methylcarbamic acid

2-[(1S)-1-(3-chlorophenyl)-3-[ethyl-[[(2S)-1-(methylamino)-3-[(3R)-oxan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethyl-methylcarbamic acid (PubChem CID 66704463) has the molecular formula C25H41ClN4O5 and a molecular weight of 513.08 g/mol. Its IUPAC name is 2-[(1S)-1-(3-chlorophenyl)-3-[ethyl-[[(2S)-1-(methylamino)-3-[(3R)-oxan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethyl-methylcarbamic acid.

Molecular Properties

• Compound Name: 2-[(1S)-1-(3-chlorophenyl)-3-[ethyl-[[(2S)-1-(methylamino)-3-[(3R)-oxan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethyl-methylcarbamic acid
• PubChem CID: 66704463
• Molecular Formula: C25H41ClN4O5
• Molecular Weight: 513.08 g/mol
• Exact Mass: 512.28
• IUPAC Name: 2-[(1S)-1-(3-chlorophenyl)-3-[ethyl-[[(2S)-1-(methylamino)-3-[(3R)-oxan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethyl-methylcarbamic acid
• SMILES: CCN(CC[C@H](OCCN(C)C(=O)O)c1cccc(Cl)c1)C(=O)N[C@H](CNC)C[C@H]1CCCOC1
• InChI: InChI=1S/C25H41ClN4O5/c1-4-30(24(31)28-22(17-27-2)15-19-7-6-13-34-18-19)11-10-23(20-8-5-9-21(26)16-20)35-14-12-29(3)25(32)33/h5,8-9,16,19,22-23,27H,4,6-7,10-15,17-18H2,1-3H3,(H,28,31)(H,32,33)/t19-,22+,23+/m1/s1
• InChIKey: IWGAABVFUWZULA-OIBXWCBGSA-N
• XLogP: 3.83
• TPSA: 103.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.08
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(3-chlorophenyl)-3-[ethyl-[[(2S)-1-(methylamino)-3-[(3R)-oxan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethyl-methylcarbamic acid?

The IUPAC name of 2-[(1S)-1-(3-chlorophenyl)-3-[ethyl-[[(2S)-1-(methylamino)-3-[(3R)-oxan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethyl-methylcarbamic acid (CID 66704463) is 2-[(1S)-1-(3-chlorophenyl)-3-[ethyl-[[(2S)-1-(methylamino)-3-[(3R)-oxan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethyl-methylcarbamic acid.

What is the SMILES notation for 2-[(1S)-1-(3-chlorophenyl)-3-[ethyl-[[(2S)-1-(methylamino)-3-[(3R)-oxan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethyl-methylcarbamic acid?

The canonical SMILES for 2-[(1S)-1-(3-chlorophenyl)-3-[ethyl-[[(2S)-1-(methylamino)-3-[(3R)-oxan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethyl-methylcarbamic acid is CCN(CC[C@H](OCCN(C)C(=O)O)c1cccc(Cl)c1)C(=O)N[C@H](CNC)C[C@H]1CCCOC1.

What is the InChIKey of 2-[(1S)-1-(3-chlorophenyl)-3-[ethyl-[[(2S)-1-(methylamino)-3-[(3R)-oxan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethyl-methylcarbamic acid?

The InChIKey is IWGAABVFUWZULA-OIBXWCBGSA-N. The full InChI is InChI=1S/C25H41ClN4O5/c1-4-30(24(31)28-22(17-27-2)15-19-7-6-13-34-18-19)11-10-23(20-8-5-9-21(26)16-20)35-14-12-29(3)25(32)33/h5,8-9,16,19,22-23,27H,4,6-7,10-15,17-18H2,1-3H3,(H,28,31)(H,32,33)/t19-,22+,23+/m1/s1.

What are the key properties of 2-[(1S)-1-(3-chlorophenyl)-3-[ethyl-[[(2S)-1-(methylamino)-3-[(3R)-oxan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethyl-methylcarbamic acid?

2-[(1S)-1-(3-chlorophenyl)-3-[ethyl-[[(2S)-1-(methylamino)-3-[(3R)-oxan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethyl-methylcarbamic acid has a molecular weight of 513.08 g/mol, XLogP of 3.83, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-(3-chlorophenyl)-3-[ethyl-[[(2S)-1-(methylamino)-3-[(3R)-oxan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethyl-methylcarbamic acid is sourced from PubChem (CID 66704463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).