(2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide

C₃₀H₃₆BrN₃O₆S — CID 125111514

About (2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide

(2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide (PubChem CID 125111514) has the molecular formula C₃₀H₃₆BrN₃O₆S and a molecular weight of 646.60 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
• PubChem CID: 125111514
• Molecular Formula: C₃₀H₃₆BrN₃O₆S
• Molecular Weight: 646.60 g/mol
• Exact Mass: 645.15
• IUPAC Name: (2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C30H36BrN3O6S/c1-6-21(2)32-30(36)22(3)33(19-23-11-10-12-24(31)17-23)29(35)20-34(25-13-8-7-9-14-25)41(37,38)26-15-16-27(39-4)28(18-26)40-5/h7-18,21-22H,6,19-20H2,1-5H3,(H,32,36)/t21-,22-/m0/s1
• InChIKey: WWANDSFAKOTNOS-VXKWHMMOSA-N
• XLogP: 4.99
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.60
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide (CID 125111514) is (2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1.

What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The InChIKey is WWANDSFAKOTNOS-VXKWHMMOSA-N. The full InChI is InChI=1S/C30H36BrN3O6S/c1-6-21(2)32-30(36)22(3)33(19-23-11-10-12-24(31)17-23)29(35)20-34(25-13-8-7-9-14-25)41(37,38)26-15-16-27(39-4)28(18-26)40-5/h7-18,21-22H,6,19-20H2,1-5H3,(H,32,36)/t21-,22-/m0/s1.

What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?

(2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide has a molecular weight of 646.60 g/mol, XLogP of 4.99, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide is sourced from PubChem (CID 125111514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 125111514 — identifiers, structure, computed properties (public domain)

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