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

C37H45N5O5S — CID 23644957

IUPACN-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyridine-2-carboxamide
SMILESCC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccccn1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C37H45N5O5S/c1-27(2)25-42(48(46,47)32-21-19-30(38)20-22-32)31(26-43)17-9-11-24-40-37(45)35(41-36(44)33-18-10-12-23-39-33)34(28-13-5-3-6-14-28)29-15-7-4-8-16-29/h3-8,10,12-16,18-23,27,31,34-35,43H,9,11,17,24-26,38H2,1-2H3,(H,40,45)(H,41,44)/t31?,35-/m0/s1
InChIKeyPLKVIGSGPBBXJR-IKAUJVHPSA-N
MW671.86 g/mol
LogP4.59
Rot. Bonds17

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

N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyridine-2-carboxamide (PubChem CID 23644957) has the molecular formula C37H45N5O5S and a molecular weight of 671.86 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]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyridine-2-carboxamide
PubChem CID23644957
Molecular FormulaC37H45N5O5S
Molecular Weight671.86 g/mol
Exact Mass671.31
IUPAC NameN-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyridine-2-carboxamide
SMILESCC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccccn1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C37H45N5O5S/c1-27(2)25-42(48(46,47)32-21-19-30(38)20-22-32)31(26-43)17-9-11-24-40-37(45)35(41-36(44)33-18-10-12-23-39-33)34(28-13-5-3-6-14-28)29-15-7-4-8-16-29/h3-8,10,12-16,18-23,27,31,34-35,43H,9,11,17,24-26,38H2,1-2H3,(H,40,45)(H,41,44)/t31?,35-/m0/s1
InChIKeyPLKVIGSGPBBXJR-IKAUJVHPSA-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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Related Compounds

(2S)-N-[(1S,2R)-3-[benzenesulfonyl(isopentyl)amino]-1-benzyl-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide
CID 462754
(1S,5S)-N-(1-{5-[(4-Amino-benzenesulfonyl)-isobutyl-amino]-6-hydroxy-hexylcarbamoyl}-2,2-diphenyl-ethyl)-nicotinamide
CID 513995
(1S,5S)-N-(1-{5-[(4-Amino-benzenesulfonyl)-isobutyl-amino]-6-hydroxy-hexylcarbamoyl}-2,2-diphenyl-ethyl)-isonicotinamide
CID 513996
((1S)-1-{(5S)-5-[(4-Amino-benzenesulfonyl)-isobutyl-amino]-6-hydroxy-hexylcarbamoyl}-2,2-diphenyl-ethyl)-carbamic acid pyridin-2-ylmethyl ester
CID 514015
N-[(1S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-isobutyl-amino]-6-hydroxy-hexyl]carbamoyl]-2,2-diphenyl-ethyl]pyridine-2-carboxamide
CID 514016
N-[(1S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-isobutyl-amino]-6-hydroxy-hexyl]carbamoyl]-2,2-diphenyl-ethyl]-1H-pyrrole-2-carboxamide
CID 514018
(2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-isobutyl-amino]-6-hydroxy-hexyl]-3,3-diphenyl-2-[[2-(3-pyridyl)acetyl]amino]propanamide
CID 514019
((1S)-1-{(5S)-5-[(4-Amino-benzenesulfonyl)-isobutyl-amino]-6-hydroxy-hexylcarbamoyl}-2,2-diphenyl-ethyl)-carbamic acid pyridin-3-ylmethyl ester
CID 514020
((1S)-1-{(5S)-5-[(4-Amino-benzenesulfonyl)-isobutyl-amino]-6-hydroxy-hexylcarbamoyl}-2,2-diphenyl-ethyl)-carbamic acid pyridin-4-ylmethyl ester
CID 514021
N-[(1S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-isobutyl-amino]-6-hydroxy-hexyl]carbamoyl]-2,2-diphenyl-ethyl]-3-hydroxy-pyridine-2-carboxamide
CID 514028
N-((1S)-1-{(5S)-5-[(4-Amino-benzenesulfonyl)-isobutyl-amino]-6-hydroxy-hexylcarbamoyl}-2,2-diphenyl-ethyl)-2-methyl-nicotinamide
CID 514031
(2S)-N-[(5R)-5-[(4-aminobenzene)(2-methylpropyl)sulfonamido]-6-hydroxyhexyl]-3,3-diphenyl-2-[1-(pyridin-3-yl)acetamido]propanamide
CID 23644964

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]pyridine-2-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]pyridine-2-carboxamide (CID 23644957) is N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyridine-2-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]pyridine-2-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]pyridine-2-carboxamide is CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccccn1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1.
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]pyridine-2-carboxamide?
The InChIKey is PLKVIGSGPBBXJR-IKAUJVHPSA-N. The full InChI is InChI=1S/C37H45N5O5S/c1-27(2)25-42(48(46,47)32-21-19-30(38)20-22-32)31(26-43)17-9-11-24-40-37(45)35(41-36(44)33-18-10-12-23-39-33)34(28-13-5-3-6-14-28)29-15-7-4-8-16-29/h3-8,10,12-16,18-23,27,31,34-35,43H,9,11,17,24-26,38H2,1-2H3,(H,40,45)(H,41,44)/t31?,35-/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]pyridine-2-carboxamide?
N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyridine-2-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-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 23644957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).