(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide

C29H33Cl2N3O4S — CID 100500563

About (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide

(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide (PubChem CID 100500563) has the molecular formula C29H33Cl2N3O4S and a molecular weight of 590.57 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide
• PubChem CID: 100500563
• Molecular Formula: C29H33Cl2N3O4S
• Molecular Weight: 590.57 g/mol
• Exact Mass: 589.16
• IUPAC Name: (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide
• SMILES: C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C29H33Cl2N3O4S/c1-20(29(36)32-24-10-4-3-5-11-24)34(18-21-12-15-26(30)27(31)16-21)28(35)19-33(2)39(37,38)25-14-13-22-8-6-7-9-23(22)17-25/h6-9,12-17,20,24H,3-5,10-11,18-19H2,1-2H3,(H,32,36)/t20-/m1/s1
• InChIKey: SLUWNLGFAWIPHY-HXUWFJFHSA-N
• XLogP: 5.63
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.57
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide?

The IUPAC name of (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide (CID 100500563) is (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide.

What is the SMILES notation for (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide?

The canonical SMILES for (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide is C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide?

The InChIKey is SLUWNLGFAWIPHY-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H33Cl2N3O4S/c1-20(29(36)32-24-10-4-3-5-11-24)34(18-21-12-15-26(30)27(31)16-21)28(35)19-33(2)39(37,38)25-14-13-22-8-6-7-9-23(22)17-25/h6-9,12-17,20,24H,3-5,10-11,18-19H2,1-2H3,(H,32,36)/t20-/m1/s1.

What are the key properties of (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide?

(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide has a molecular weight of 590.57 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide is sourced from PubChem (CID 100500563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).