2-(3-carbamoylanilino)-2-[3-ethyl-4-[4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfinoanilino]-4-oxobutyl]phenyl]acetic acid

C34H42N4O8S — CID 71167523

About 2-(3-carbamoylanilino)-2-[3-ethyl-4-[4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfinoanilino]-4-oxobutyl]phenyl]acetic acid

2-(3-carbamoylanilino)-2-[3-ethyl-4-[4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfinoanilino]-4-oxobutyl]phenyl]acetic acid (PubChem CID 71167523) has the molecular formula C34H42N4O8S and a molecular weight of 666.80 g/mol. Its IUPAC name is 2-(3-carbamoylanilino)-2-[3-ethyl-4-[4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfinoanilino]-4-oxobutyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-(3-carbamoylanilino)-2-[3-ethyl-4-[4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfinoanilino]-4-oxobutyl]phenyl]acetic acid
• PubChem CID: 71167523
• Molecular Formula: C34H42N4O8S
• Molecular Weight: 666.80 g/mol
• Exact Mass: 666.27
• IUPAC Name: 2-(3-carbamoylanilino)-2-[3-ethyl-4-[4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfinoanilino]-4-oxobutyl]phenyl]acetic acid
• SMILES: CCc1cc(C(Nc2cccc(C(N)=O)c2)C(=O)O)ccc1CCCC(=O)Nc1ccc(S(=O)O)c(CN(C)C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C34H42N4O8S/c1-6-21-17-23(30(32(41)42)37-26-11-7-10-24(18-26)31(35)40)14-13-22(21)9-8-12-29(39)36-27-15-16-28(47(44)45)25(19-27)20-38(5)33(43)46-34(2,3)4/h7,10-11,13-19,30,37H,6,8-9,12,20H2,1-5H3,(H2,35,40)(H,36,39)(H,41,42)(H,44,45)
• InChIKey: GAIZIXYGZIUFJQ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 188.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.80
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamoylanilino)-2-[3-ethyl-4-[4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfinoanilino]-4-oxobutyl]phenyl]acetic acid?

The IUPAC name of 2-(3-carbamoylanilino)-2-[3-ethyl-4-[4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfinoanilino]-4-oxobutyl]phenyl]acetic acid (CID 71167523) is 2-(3-carbamoylanilino)-2-[3-ethyl-4-[4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfinoanilino]-4-oxobutyl]phenyl]acetic acid.

What is the SMILES notation for 2-(3-carbamoylanilino)-2-[3-ethyl-4-[4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfinoanilino]-4-oxobutyl]phenyl]acetic acid?

The canonical SMILES for 2-(3-carbamoylanilino)-2-[3-ethyl-4-[4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfinoanilino]-4-oxobutyl]phenyl]acetic acid is CCc1cc(C(Nc2cccc(C(N)=O)c2)C(=O)O)ccc1CCCC(=O)Nc1ccc(S(=O)O)c(CN(C)C(=O)OC(C)(C)C)c1.

What is the InChIKey of 2-(3-carbamoylanilino)-2-[3-ethyl-4-[4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfinoanilino]-4-oxobutyl]phenyl]acetic acid?

The InChIKey is GAIZIXYGZIUFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O8S/c1-6-21-17-23(30(32(41)42)37-26-11-7-10-24(18-26)31(35)40)14-13-22(21)9-8-12-29(39)36-27-15-16-28(47(44)45)25(19-27)20-38(5)33(43)46-34(2,3)4/h7,10-11,13-19,30,37H,6,8-9,12,20H2,1-5H3,(H2,35,40)(H,36,39)(H,41,42)(H,44,45).

What are the key properties of 2-(3-carbamoylanilino)-2-[3-ethyl-4-[4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfinoanilino]-4-oxobutyl]phenyl]acetic acid?

2-(3-carbamoylanilino)-2-[3-ethyl-4-[4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfinoanilino]-4-oxobutyl]phenyl]acetic acid has a molecular weight of 666.80 g/mol, XLogP of 5.49, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-carbamoylanilino)-2-[3-ethyl-4-[4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfinoanilino]-4-oxobutyl]phenyl]acetic acid is sourced from PubChem (CID 71167523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).