(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]butanamide

C₃₃H₄₁N₃O₆S — CID 100590828

About (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]butanamide

(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]butanamide (PubChem CID 100590828) has the molecular formula C₃₃H₄₁N₃O₆S and a molecular weight of 607.77 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
• PubChem CID: 100590828
• Molecular Formula: C₃₃H₄₁N₃O₆S
• Molecular Weight: 607.77 g/mol
• Exact Mass: 607.27
• IUPAC Name: (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
• SMILES: CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C33H41N3O6S/c1-4-31(33(38)34-26-13-7-5-8-14-26)35(23-25-12-11-17-29(22-25)42-3)32(37)24-36(27-15-9-6-10-16-27)43(39,40)30-20-18-28(41-2)19-21-30/h6,9-12,15-22,26,31H,4-5,7-8,13-14,23-24H2,1-3H3,(H,34,38)/t31-/m0/s1
• InChIKey: CZMGSWKHCFUNBK-HKBQPEDESA-N
• XLogP: 5.16
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.77
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]butanamide?

The IUPAC name of (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]butanamide (CID 100590828) is (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]butanamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]butanamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1.

What is the InChIKey of (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]butanamide?

The InChIKey is CZMGSWKHCFUNBK-HKBQPEDESA-N. The full InChI is InChI=1S/C33H41N3O6S/c1-4-31(33(38)34-26-13-7-5-8-14-26)35(23-25-12-11-17-29(22-25)42-3)32(37)24-36(27-15-9-6-10-16-27)43(39,40)30-20-18-28(41-2)19-21-30/h6,9-12,15-22,26,31H,4-5,7-8,13-14,23-24H2,1-3H3,(H,34,38)/t31-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]butanamide?

(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]butanamide has a molecular weight of 607.77 g/mol, XLogP of 5.16, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 100590828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 100590828 — identifiers, structure, computed properties (public domain)

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