N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-6-methylpyridine-3-carboxamide

C38H47N5O5S — CID 23644961

IUPACN-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)N[C@H](C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)C(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C38H47N5O5S/c1-27(2)25-43(49(47,48)34-21-19-32(39)20-22-34)33(26-44)16-10-11-23-40-38(46)36(42-37(45)31-18-17-28(3)41-24-31)35(29-12-6-4-7-13-29)30-14-8-5-9-15-30/h4-9,12-15,17-22,24,27,33,35-36,44H,10-11,16,23,25-26,39H2,1-3H3,(H,40,46)(H,42,45)/t33?,36-/m0/s1
InChIKeyYUOMCRCBTBNCCS-CRGCAJGSSA-N
MW685.89 g/mol
LogP4.90
Rot. Bonds17

About N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-6-methylpyridine-3-carboxamide

N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-6-methylpyridine-3-carboxamide (PubChem CID 23644961) has the molecular formula C38H47N5O5S and a molecular weight of 685.89 g/mol. Its IUPAC name is N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-6-methylpyridine-3-carboxamide
PubChem CID23644961
Molecular FormulaC38H47N5O5S
Molecular Weight685.89 g/mol
Exact Mass685.33
IUPAC NameN-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)N[C@H](C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)C(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C38H47N5O5S/c1-27(2)25-43(49(47,48)34-21-19-32(39)20-22-34)33(26-44)16-10-11-23-40-38(46)36(42-37(45)31-18-17-28(3)41-24-31)35(29-12-6-4-7-13-29)30-14-8-5-9-15-30/h4-9,12-15,17-22,24,27,33,35-36,44H,10-11,16,23,25-26,39H2,1-3H3,(H,40,46)(H,42,45)/t33?,36-/m0/s1
InChIKeyYUOMCRCBTBNCCS-CRGCAJGSSA-N
XLogP4.90
TPSA154.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.89
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-6-methylpyridine-3-carboxamide (CID 23644961) is N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-6-methylpyridine-3-carboxamide is Cc1ccc(C(=O)N[C@H](C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)C(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-6-methylpyridine-3-carboxamide?
The InChIKey is YUOMCRCBTBNCCS-CRGCAJGSSA-N. The full InChI is InChI=1S/C38H47N5O5S/c1-27(2)25-43(49(47,48)34-21-19-32(39)20-22-34)33(26-44)16-10-11-23-40-38(46)36(42-37(45)31-18-17-28(3)41-24-31)35(29-12-6-4-7-13-29)30-14-8-5-9-15-30/h4-9,12-15,17-22,24,27,33,35-36,44H,10-11,16,23,25-26,39H2,1-3H3,(H,40,46)(H,42,45)/t33?,36-/m0/s1.
What are the key properties of N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-6-methylpyridine-3-carboxamide?
N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 685.89 g/mol, XLogP of 4.90, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 23644961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).