(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide

C26H35ClN2O5S — CID 54247406

About (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide

(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide (PubChem CID 54247406) has the molecular formula C26H35ClN2O5S and a molecular weight of 523.10 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide
• PubChem CID: 54247406
• Molecular Formula: C26H35ClN2O5S
• Molecular Weight: 523.10 g/mol
• Exact Mass: 522.20
• IUPAC Name: (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide
• SMILES: CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)COc1ccc(Cl)cc1)C(=O)CSCc1ccco1
• InChI: InChI=1S/C26H35ClN2O5S/c1-4-5-8-22(24(30)17-35-16-21-7-6-13-33-21)29-26(32)23(14-18(2)3)28-25(31)15-34-20-11-9-19(27)10-12-20/h6-7,9-13,18,22-23H,4-5,8,14-17H2,1-3H3,(H,28,31)(H,29,32)/t22-,23-/m0/s1
• InChIKey: QUFWHIPYBOKAFI-GOTSBHOMSA-N
• XLogP: 5.02
• TPSA: 97.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.10
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide (CID 54247406) is (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide is CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)COc1ccc(Cl)cc1)C(=O)CSCc1ccco1.

What is the InChIKey of (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide?

The InChIKey is QUFWHIPYBOKAFI-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H35ClN2O5S/c1-4-5-8-22(24(30)17-35-16-21-7-6-13-33-21)29-26(32)23(14-18(2)3)28-25(31)15-34-20-11-9-19(27)10-12-20/h6-7,9-13,18,22-23H,4-5,8,14-17H2,1-3H3,(H,28,31)(H,29,32)/t22-,23-/m0/s1.

What are the key properties of (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide?

(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide has a molecular weight of 523.10 g/mol, XLogP of 5.02, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide is sourced from PubChem (CID 54247406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).