3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)urea

C30H40FN5O4S — CID 513781

About 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)urea

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)urea (PubChem CID 513781) has the molecular formula C30H40FN5O4S and a molecular weight of 585.75 g/mol. Its IUPAC name is 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

• Compound Name: 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)urea
• PubChem CID: 513781
• Molecular Formula: C30H40FN5O4S
• Molecular Weight: 585.75 g/mol
• Exact Mass: 585.28
• IUPAC Name: 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)urea
• SMILES: CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccc(F)cc1)Cc1cccnc1)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C30H40FN5O4S/c1-23(2)19-36(41(39,40)29-14-12-27(32)13-15-29)28(22-37)7-3-4-17-34-30(38)35(21-25-6-5-16-33-18-25)20-24-8-10-26(31)11-9-24/h5-6,8-16,18,23,28,37H,3-4,7,17,19-22,32H2,1-2H3,(H,34,38)/t28-/m0/s1
• InChIKey: URKCODGFCQPNFN-NDEPHWFRSA-N
• XLogP: 4.39
• TPSA: 128.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.75
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)urea?

The IUPAC name of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)urea (CID 513781) is 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)urea.

What is the SMILES notation for 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)urea?

The canonical SMILES for 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)urea is CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccc(F)cc1)Cc1cccnc1)S(=O)(=O)c1ccc(N)cc1.

What is the InChIKey of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)urea?

The InChIKey is URKCODGFCQPNFN-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H40FN5O4S/c1-23(2)19-36(41(39,40)29-14-12-27(32)13-15-29)28(22-37)7-3-4-17-34-30(38)35(21-25-6-5-16-33-18-25)20-24-8-10-26(31)11-9-24/h5-6,8-16,18,23,28,37H,3-4,7,17,19-22,32H2,1-2H3,(H,34,38)/t28-/m0/s1.

What are the key properties of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)urea?

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)urea has a molecular weight of 585.75 g/mol, XLogP of 4.39, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 513781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).