tert-butyl 2-[2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]ethylsulfamoyl-[(2-methylpropan-2-yl)oxy]amino]acetate

C37H52ClN5O8S2 — CID 155162003

About tert-butyl 2-[2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]ethylsulfamoyl-[(2-methylpropan-2-yl)oxy]amino]acetate

tert-butyl 2-[2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]ethylsulfamoyl-[(2-methylpropan-2-yl)oxy]amino]acetate (PubChem CID 155162003) has the molecular formula C37H52ClN5O8S2 and a molecular weight of 794.44 g/mol. Its IUPAC name is tert-butyl 2-[2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]ethylsulfamoyl-[(2-methylpropan-2-yl)oxy]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]ethylsulfamoyl-[(2-methylpropan-2-yl)oxy]amino]acetate
• PubChem CID: 155162003
• Molecular Formula: C37H52ClN5O8S2
• Molecular Weight: 794.44 g/mol
• Exact Mass: 793.29
• IUPAC Name: tert-butyl 2-[2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]ethylsulfamoyl-[(2-methylpropan-2-yl)oxy]amino]acetate
• SMILES: Cc1cnccc1-c1cccc([C@H](C)N(CCCC(=O)NCCNS(=O)(=O)N(CC(=O)OC(C)(C)C)OC(C)(C)C)S(=O)(=O)c2cccc(Cl)c2C)c1
• InChI: InChI=1S/C37H52ClN5O8S2/c1-26-24-39-19-18-31(26)30-14-10-13-29(23-30)28(3)42(52(46,47)33-16-11-15-32(38)27(33)2)22-12-17-34(44)40-20-21-41-53(48,49)43(51-37(7,8)9)25-35(45)50-36(4,5)6/h10-11,13-16,18-19,23-24,28,41H,12,17,20-22,25H2,1-9H3,(H,40,44)/t28-/m0/s1
• InChIKey: DNWJHYNMILLBGG-NDEPHWFRSA-N
• XLogP: 5.88
• TPSA: 164.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.44
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]ethylsulfamoyl-[(2-methylpropan-2-yl)oxy]amino]acetate?

The IUPAC name of tert-butyl 2-[2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]ethylsulfamoyl-[(2-methylpropan-2-yl)oxy]amino]acetate (CID 155162003) is tert-butyl 2-[2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]ethylsulfamoyl-[(2-methylpropan-2-yl)oxy]amino]acetate.

What is the SMILES notation for tert-butyl 2-[2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]ethylsulfamoyl-[(2-methylpropan-2-yl)oxy]amino]acetate?

The canonical SMILES for tert-butyl 2-[2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]ethylsulfamoyl-[(2-methylpropan-2-yl)oxy]amino]acetate is Cc1cnccc1-c1cccc([C@H](C)N(CCCC(=O)NCCNS(=O)(=O)N(CC(=O)OC(C)(C)C)OC(C)(C)C)S(=O)(=O)c2cccc(Cl)c2C)c1.

What is the InChIKey of tert-butyl 2-[2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]ethylsulfamoyl-[(2-methylpropan-2-yl)oxy]amino]acetate?

The InChIKey is DNWJHYNMILLBGG-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H52ClN5O8S2/c1-26-24-39-19-18-31(26)30-14-10-13-29(23-30)28(3)42(52(46,47)33-16-11-15-32(38)27(33)2)22-12-17-34(44)40-20-21-41-53(48,49)43(51-37(7,8)9)25-35(45)50-36(4,5)6/h10-11,13-16,18-19,23-24,28,41H,12,17,20-22,25H2,1-9H3,(H,40,44)/t28-/m0/s1.

What are the key properties of tert-butyl 2-[2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]ethylsulfamoyl-[(2-methylpropan-2-yl)oxy]amino]acetate?

tert-butyl 2-[2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]ethylsulfamoyl-[(2-methylpropan-2-yl)oxy]amino]acetate has a molecular weight of 794.44 g/mol, XLogP of 5.88, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]ethylsulfamoyl-[(2-methylpropan-2-yl)oxy]amino]acetate is sourced from PubChem (CID 155162003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).