3-[[1-(3,4-dichlorophenyl)sulfonyl-3-phenylmethoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid

C29H29Cl2N3O7S — CID 23739170

About 3-[[1-(3,4-dichlorophenyl)sulfonyl-3-phenylmethoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid

3-[[1-(3,4-dichlorophenyl)sulfonyl-3-phenylmethoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid (PubChem CID 23739170) has the molecular formula C29H29Cl2N3O7S and a molecular weight of 634.54 g/mol. Its IUPAC name is 3-[[1-(3,4-dichlorophenyl)sulfonyl-3-phenylmethoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-(3,4-dichlorophenyl)sulfonyl-3-phenylmethoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
• PubChem CID: 23739170
• Molecular Formula: C29H29Cl2N3O7S
• Molecular Weight: 634.54 g/mol
• Exact Mass: 633.11
• IUPAC Name: 3-[[1-(3,4-dichlorophenyl)sulfonyl-3-phenylmethoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
• SMILES: Cc1cccc(C(CC(=O)O)NC(=O)C2N(C(=O)OCc3ccccc3)CCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
• InChI: InChI=1S/C29H29Cl2N3O7S/c1-19-7-5-10-21(15-19)25(17-26(35)36)32-27(37)28-33(29(38)41-18-20-8-3-2-4-9-20)13-6-14-34(28)42(39,40)22-11-12-23(30)24(31)16-22/h2-5,7-12,15-16,25,28H,6,13-14,17-18H2,1H3,(H,32,37)(H,35,36)
• InChIKey: WNZBVYQHKREHFM-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 133.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.54
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,4-dichlorophenyl)sulfonyl-3-phenylmethoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

The IUPAC name of 3-[[1-(3,4-dichlorophenyl)sulfonyl-3-phenylmethoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid (CID 23739170) is 3-[[1-(3,4-dichlorophenyl)sulfonyl-3-phenylmethoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid.

What is the SMILES notation for 3-[[1-(3,4-dichlorophenyl)sulfonyl-3-phenylmethoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

The canonical SMILES for 3-[[1-(3,4-dichlorophenyl)sulfonyl-3-phenylmethoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid is Cc1cccc(C(CC(=O)O)NC(=O)C2N(C(=O)OCc3ccccc3)CCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1.

What is the InChIKey of 3-[[1-(3,4-dichlorophenyl)sulfonyl-3-phenylmethoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

The InChIKey is WNZBVYQHKREHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N3O7S/c1-19-7-5-10-21(15-19)25(17-26(35)36)32-27(37)28-33(29(38)41-18-20-8-3-2-4-9-20)13-6-14-34(28)42(39,40)22-11-12-23(30)24(31)16-22/h2-5,7-12,15-16,25,28H,6,13-14,17-18H2,1H3,(H,32,37)(H,35,36).

What are the key properties of 3-[[1-(3,4-dichlorophenyl)sulfonyl-3-phenylmethoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

3-[[1-(3,4-dichlorophenyl)sulfonyl-3-phenylmethoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid has a molecular weight of 634.54 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(3,4-dichlorophenyl)sulfonyl-3-phenylmethoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 23739170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).