3-(3-methylphenyl)-3-[[1-[(4-propan-2-ylphenyl)carbamoyl]-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carbonyl]amino]propanoic acid

C29H34N4O6S2 — CID 23798693

About 3-(3-methylphenyl)-3-[[1-[(4-propan-2-ylphenyl)carbamoyl]-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carbonyl]amino]propanoic acid

3-(3-methylphenyl)-3-[[1-[(4-propan-2-ylphenyl)carbamoyl]-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carbonyl]amino]propanoic acid (PubChem CID 23798693) has the molecular formula C29H34N4O6S2 and a molecular weight of 598.75 g/mol. Its IUPAC name is 3-(3-methylphenyl)-3-[[1-[(4-propan-2-ylphenyl)carbamoyl]-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(3-methylphenyl)-3-[[1-[(4-propan-2-ylphenyl)carbamoyl]-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carbonyl]amino]propanoic acid
• PubChem CID: 23798693
• Molecular Formula: C29H34N4O6S2
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.19
• IUPAC Name: 3-(3-methylphenyl)-3-[[1-[(4-propan-2-ylphenyl)carbamoyl]-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carbonyl]amino]propanoic acid
• SMILES: Cc1cccc(C(CC(=O)O)NC(=O)C2N(C(=O)Nc3ccc(C(C)C)cc3)CCCN2S(=O)(=O)c2cccs2)c1
• InChI: InChI=1S/C29H34N4O6S2/c1-19(2)21-10-12-23(13-11-21)30-29(37)32-14-6-15-33(41(38,39)26-9-5-16-40-26)28(32)27(36)31-24(18-25(34)35)22-8-4-7-20(3)17-22/h4-5,7-13,16-17,19,24,28H,6,14-15,18H2,1-3H3,(H,30,37)(H,31,36)(H,34,35)
• InChIKey: FRSRXDVTGTWZRP-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 136.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-3-[[1-[(4-propan-2-ylphenyl)carbamoyl]-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-(3-methylphenyl)-3-[[1-[(4-propan-2-ylphenyl)carbamoyl]-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carbonyl]amino]propanoic acid (CID 23798693) is 3-(3-methylphenyl)-3-[[1-[(4-propan-2-ylphenyl)carbamoyl]-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-(3-methylphenyl)-3-[[1-[(4-propan-2-ylphenyl)carbamoyl]-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-(3-methylphenyl)-3-[[1-[(4-propan-2-ylphenyl)carbamoyl]-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carbonyl]amino]propanoic acid is Cc1cccc(C(CC(=O)O)NC(=O)C2N(C(=O)Nc3ccc(C(C)C)cc3)CCCN2S(=O)(=O)c2cccs2)c1.

What is the InChIKey of 3-(3-methylphenyl)-3-[[1-[(4-propan-2-ylphenyl)carbamoyl]-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carbonyl]amino]propanoic acid?

The InChIKey is FRSRXDVTGTWZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O6S2/c1-19(2)21-10-12-23(13-11-21)30-29(37)32-14-6-15-33(41(38,39)26-9-5-16-40-26)28(32)27(36)31-24(18-25(34)35)22-8-4-7-20(3)17-22/h4-5,7-13,16-17,19,24,28H,6,14-15,18H2,1-3H3,(H,30,37)(H,31,36)(H,34,35).

What are the key properties of 3-(3-methylphenyl)-3-[[1-[(4-propan-2-ylphenyl)carbamoyl]-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carbonyl]amino]propanoic acid?

3-(3-methylphenyl)-3-[[1-[(4-propan-2-ylphenyl)carbamoyl]-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carbonyl]amino]propanoic acid has a molecular weight of 598.75 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methylphenyl)-3-[[1-[(4-propan-2-ylphenyl)carbamoyl]-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23798693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).