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

C37H45N5O5S — CID 513996

IUPACN-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyridine-4-carboxamide
SMILESCC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)c1ccncc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C37H45N5O5S/c1-27(2)25-42(48(46,47)33-18-16-31(38)17-19-33)32(26-43)15-9-10-22-40-37(45)35(41-36(44)30-20-23-39-24-21-30)34(28-11-5-3-6-12-28)29-13-7-4-8-14-29/h3-8,11-14,16-21,23-24,27,32,34-35,43H,9-10,15,22,25-26,38H2,1-2H3,(H,40,45)(H,41,44)/t32-,35-/m0/s1
InChIKeyGEMYIFORRJDDAH-SHUZPENHSA-N
MW671.86 g/mol
LogP4.59
Rot. Bonds17

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

N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyridine-4-carboxamide (PubChem CID 513996) has the molecular formula C37H45N5O5S and a molecular weight of 671.86 g/mol. Its IUPAC name is N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyridine-4-carboxamide
PubChem CID513996
Molecular FormulaC37H45N5O5S
Molecular Weight671.86 g/mol
Exact Mass671.31
IUPAC NameN-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyridine-4-carboxamide
SMILESCC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)c1ccncc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C37H45N5O5S/c1-27(2)25-42(48(46,47)33-18-16-31(38)17-19-33)32(26-43)15-9-10-22-40-37(45)35(41-36(44)30-20-23-39-24-21-30)34(28-11-5-3-6-12-28)29-13-7-4-8-14-29/h3-8,11-14,16-21,23-24,27,32,34-35,43H,9-10,15,22,25-26,38H2,1-2H3,(H,40,45)(H,41,44)/t32-,35-/m0/s1
InChIKeyGEMYIFORRJDDAH-SHUZPENHSA-N
XLogP4.59
TPSA154.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.86
LogP ≤ 54.59
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-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyridine-4-carboxamide (CID 513996) is N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyridine-4-carboxamide is CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)c1ccncc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyridine-4-carboxamide?
The InChIKey is GEMYIFORRJDDAH-SHUZPENHSA-N. The full InChI is InChI=1S/C37H45N5O5S/c1-27(2)25-42(48(46,47)33-18-16-31(38)17-19-33)32(26-43)15-9-10-22-40-37(45)35(41-36(44)30-20-23-39-24-21-30)34(28-11-5-3-6-12-28)29-13-7-4-8-14-29/h3-8,11-14,16-21,23-24,27,32,34-35,43H,9-10,15,22,25-26,38H2,1-2H3,(H,40,45)(H,41,44)/t32-,35-/m0/s1.
What are the key properties of N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyridine-4-carboxamide?
N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyridine-4-carboxamide has a molecular weight of 671.86 g/mol, XLogP of 4.59, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 513996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).