6-[[3-amino-5-methyl-2-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonyl-6-phenylphenyl]carbamoylamino]hexanoic acid

C31H39N5O7S3 — CID 173202536

About 6-[[3-amino-5-methyl-2-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonyl-6-phenylphenyl]carbamoylamino]hexanoic acid

6-[[3-amino-5-methyl-2-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonyl-6-phenylphenyl]carbamoylamino]hexanoic acid (PubChem CID 173202536) has the molecular formula C31H39N5O7S3 and a molecular weight of 689.88 g/mol. Its IUPAC name is 6-[[3-amino-5-methyl-2-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonyl-6-phenylphenyl]carbamoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[3-amino-5-methyl-2-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonyl-6-phenylphenyl]carbamoylamino]hexanoic acid
• PubChem CID: 173202536
• Molecular Formula: C31H39N5O7S3
• Molecular Weight: 689.88 g/mol
• Exact Mass: 689.20
• IUPAC Name: 6-[[3-amino-5-methyl-2-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonyl-6-phenylphenyl]carbamoylamino]hexanoic acid
• SMILES: [H]/N=C(\NC(=O)OC(C)(C)C)c1cc(S(=O)(=O)c2c(N)cc(C)c(-c3ccccc3)c2NC(=O)NCCCCCC(=O)O)c(SC)s1
• InChI: InChI=1S/C31H39N5O7S3/c1-18-16-20(32)26(46(41,42)22-17-21(45-28(22)44-5)27(33)36-30(40)43-31(2,3)4)25(24(18)19-12-8-6-9-13-19)35-29(39)34-15-11-7-10-14-23(37)38/h6,8-9,12-13,16-17H,7,10-11,14-15,32H2,1-5H3,(H,37,38)(H2,33,36,40)(H2,34,35,39)
• InChIKey: CXOXVJJGHSUFDK-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 200.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.88
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[3-amino-5-methyl-2-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonyl-6-phenylphenyl]carbamoylamino]hexanoic acid?

The IUPAC name of 6-[[3-amino-5-methyl-2-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonyl-6-phenylphenyl]carbamoylamino]hexanoic acid (CID 173202536) is 6-[[3-amino-5-methyl-2-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonyl-6-phenylphenyl]carbamoylamino]hexanoic acid.

What is the SMILES notation for 6-[[3-amino-5-methyl-2-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonyl-6-phenylphenyl]carbamoylamino]hexanoic acid?

The canonical SMILES for 6-[[3-amino-5-methyl-2-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonyl-6-phenylphenyl]carbamoylamino]hexanoic acid is [H]/N=C(\NC(=O)OC(C)(C)C)c1cc(S(=O)(=O)c2c(N)cc(C)c(-c3ccccc3)c2NC(=O)NCCCCCC(=O)O)c(SC)s1.

What is the InChIKey of 6-[[3-amino-5-methyl-2-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonyl-6-phenylphenyl]carbamoylamino]hexanoic acid?

The InChIKey is CXOXVJJGHSUFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O7S3/c1-18-16-20(32)26(46(41,42)22-17-21(45-28(22)44-5)27(33)36-30(40)43-31(2,3)4)25(24(18)19-12-8-6-9-13-19)35-29(39)34-15-11-7-10-14-23(37)38/h6,8-9,12-13,16-17H,7,10-11,14-15,32H2,1-5H3,(H,37,38)(H2,33,36,40)(H2,34,35,39).

What are the key properties of 6-[[3-amino-5-methyl-2-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonyl-6-phenylphenyl]carbamoylamino]hexanoic acid?

6-[[3-amino-5-methyl-2-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonyl-6-phenylphenyl]carbamoylamino]hexanoic acid has a molecular weight of 689.88 g/mol, XLogP of 6.48, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-amino-5-methyl-2-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonyl-6-phenylphenyl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 173202536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).