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

C30H41N5O4S — CID 513763

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

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-benzyl-1-(pyridin-4-ylmethyl)urea (PubChem CID 513763) has the molecular formula C30H41N5O4S and a molecular weight of 567.76 g/mol. Its IUPAC name is 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-benzyl-1-(pyridin-4-ylmethyl)urea.

Molecular Properties

• Compound Name: 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-benzyl-1-(pyridin-4-ylmethyl)urea
• PubChem CID: 513763
• Molecular Formula: C30H41N5O4S
• Molecular Weight: 567.76 g/mol
• Exact Mass: 567.29
• IUPAC Name: 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-benzyl-1-(pyridin-4-ylmethyl)urea
• SMILES: CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccncc1)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C30H41N5O4S/c1-24(2)20-35(40(38,39)29-13-11-27(31)12-14-29)28(23-36)10-6-7-17-33-30(37)34(21-25-8-4-3-5-9-25)22-26-15-18-32-19-16-26/h3-5,8-9,11-16,18-19,24,28,36H,6-7,10,17,20-23,31H2,1-2H3,(H,33,37)/t28-/m0/s1
• InChIKey: MPLBXHZCQCEEFQ-NDEPHWFRSA-N
• XLogP: 4.25
• TPSA: 128.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.76
LogP ≤ 5	4.25
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-benzyl-1-(pyridin-4-ylmethyl)urea?

The IUPAC name of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-benzyl-1-(pyridin-4-ylmethyl)urea (CID 513763) is 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-benzyl-1-(pyridin-4-ylmethyl)urea.

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

The canonical SMILES for 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-benzyl-1-(pyridin-4-ylmethyl)urea is CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccncc1)S(=O)(=O)c1ccc(N)cc1.

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

The InChIKey is MPLBXHZCQCEEFQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H41N5O4S/c1-24(2)20-35(40(38,39)29-13-11-27(31)12-14-29)28(23-36)10-6-7-17-33-30(37)34(21-25-8-4-3-5-9-25)22-26-15-18-32-19-16-26/h3-5,8-9,11-16,18-19,24,28,36H,6-7,10,17,20-23,31H2,1-2H3,(H,33,37)/t28-/m0/s1.

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

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-benzyl-1-(pyridin-4-ylmethyl)urea has a molecular weight of 567.76 g/mol, XLogP of 4.25, 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-benzyl-1-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 513763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).