(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]butanamide

C31H39N3O5S — CID 100593191

About (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]butanamide

(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]butanamide (PubChem CID 100593191) has the molecular formula C31H39N3O5S and a molecular weight of 565.74 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]butanamide
• PubChem CID: 100593191
• Molecular Formula: C31H39N3O5S
• Molecular Weight: 565.74 g/mol
• Exact Mass: 565.26
• IUPAC Name: (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]butanamide
• SMILES: CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C31H39N3O5S/c1-4-29(31(36)32-26-14-6-5-7-15-26)34(21-23-11-10-16-27(19-23)39-3)30(35)22-33(2)40(37,38)28-18-17-24-12-8-9-13-25(24)20-28/h8-13,16-20,26,29H,4-7,14-15,21-22H2,1-3H3,(H,32,36)/t29-/m0/s1
• InChIKey: POULNEJMGVLKTD-LJAQVGFWSA-N
• XLogP: 4.73
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.74
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]butanamide?

The IUPAC name of (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]butanamide (CID 100593191) is (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]butanamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]butanamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]butanamide?

The InChIKey is POULNEJMGVLKTD-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H39N3O5S/c1-4-29(31(36)32-26-14-6-5-7-15-26)34(21-23-11-10-16-27(19-23)39-3)30(35)22-33(2)40(37,38)28-18-17-24-12-8-9-13-25(24)20-28/h8-13,16-20,26,29H,4-7,14-15,21-22H2,1-3H3,(H,32,36)/t29-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]butanamide?

(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]butanamide has a molecular weight of 565.74 g/mol, XLogP of 4.73, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]butanamide is sourced from PubChem (CID 100593191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).