6-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]hexanamide

C33H43N5O5S — CID 59412105

IUPAC6-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]hexanamide
SMILESCC(=O)N[C@H](C(=O)NCCCCC(C(N)=O)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H43N5O5S/c1-23(2)22-38(44(42,43)28-19-17-27(34)18-20-28)29(32(35)40)16-10-11-21-36-33(41)31(37-24(3)39)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-20,23,29-31H,10-11,16,21-22,34H2,1-3H3,(H2,35,40)(H,36,41)(H,37,39)/t29?,31-/m0/s1
InChIKeyWDGCLYKYPJTZLA-RDFOUATCSA-N
MW621.80 g/mol
LogP3.39
Rot. Bonds16

About 6-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]hexanamide

6-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]hexanamide (PubChem CID 59412105) has the molecular formula C33H43N5O5S and a molecular weight of 621.80 g/mol. Its IUPAC name is 6-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]hexanamide.

Molecular Properties

Compound Name6-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]hexanamide
PubChem CID59412105
Molecular FormulaC33H43N5O5S
Molecular Weight621.80 g/mol
Exact Mass621.30
IUPAC Name6-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]hexanamide
SMILESCC(=O)N[C@H](C(=O)NCCCCC(C(N)=O)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H43N5O5S/c1-23(2)22-38(44(42,43)28-19-17-27(34)18-20-28)29(32(35)40)16-10-11-21-36-33(41)31(37-24(3)39)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-20,23,29-31H,10-11,16,21-22,34H2,1-3H3,(H2,35,40)(H,36,41)(H,37,39)/t29?,31-/m0/s1
InChIKeyWDGCLYKYPJTZLA-RDFOUATCSA-N
XLogP3.39
TPSA164.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.80
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 513956
CID 513956
CID 46174166
CID 46174166
CID 142474792
CID 142474792
CID 23644626
CID 23644626
CID 23644627
CID 23644627
CID 23644631
CID 23644631
CID 23645097
CID 23645097
CID 513962
CID 513962
CID 513994
CID 513994
CID 513997
CID 513997
CID 514014
CID 514014
CID 25252902
CID 25252902

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]hexanamide?
The IUPAC name of 6-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]hexanamide (CID 59412105) is 6-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]hexanamide.
What is the SMILES notation for 6-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]hexanamide?
The canonical SMILES for 6-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]hexanamide is CC(=O)N[C@H](C(=O)NCCCCC(C(N)=O)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]hexanamide?
The InChIKey is WDGCLYKYPJTZLA-RDFOUATCSA-N. The full InChI is InChI=1S/C33H43N5O5S/c1-23(2)22-38(44(42,43)28-19-17-27(34)18-20-28)29(32(35)40)16-10-11-21-36-33(41)31(37-24(3)39)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-20,23,29-31H,10-11,16,21-22,34H2,1-3H3,(H2,35,40)(H,36,41)(H,37,39)/t29?,31-/m0/s1.
What are the key properties of 6-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]hexanamide?
6-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]hexanamide has a molecular weight of 621.80 g/mol, XLogP of 3.39, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]hexanamide is sourced from PubChem (CID 59412105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).