(2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide

C34H45N3O5S — CID 125097279

About (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide (PubChem CID 125097279) has the molecular formula C34H45N3O5S and a molecular weight of 607.82 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
• PubChem CID: 125097279
• Molecular Formula: C34H45N3O5S
• Molecular Weight: 607.82 g/mol
• Exact Mass: 607.31
• IUPAC Name: (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C34H45N3O5S/c1-8-26(6)35-34(39)32(9-2)36(22-27-11-10-12-30(21-27)42-7)33(38)23-37(29-17-15-28(16-18-29)24(3)4)43(40,41)31-19-13-25(5)14-20-31/h10-21,24,26,32H,8-9,22-23H2,1-7H3,(H,35,39)/t26-,32-/m0/s1
• InChIKey: RGBYHICLRZTVSS-IEWVHIKDSA-N
• XLogP: 6.04
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.82
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide?

The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide (CID 125097279) is (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide?

The InChIKey is RGBYHICLRZTVSS-IEWVHIKDSA-N. The full InChI is InChI=1S/C34H45N3O5S/c1-8-26(6)35-34(39)32(9-2)36(22-27-11-10-12-30(21-27)42-7)33(38)23-37(29-17-15-28(16-18-29)24(3)4)43(40,41)31-19-13-25(5)14-20-31/h10-21,24,26,32H,8-9,22-23H2,1-7H3,(H,35,39)/t26-,32-/m0/s1.

What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide?

(2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide has a molecular weight of 607.82 g/mol, XLogP of 6.04, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 125097279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).