(2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenyl-2-(pyridin-4-ylmethylcarbamoylamino)propanamide

C38H48N6O5S — CID 24998928

IUPAC(2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenyl-2-(pyridin-4-ylmethylcarbamoylamino)propanamide
SMILESCC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)NCc1ccncc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C38H48N6O5S/c1-28(2)26-44(50(48,49)34-18-16-32(39)17-19-34)33(27-45)15-9-10-22-41-37(46)36(43-38(47)42-25-29-20-23-40-24-21-29)35(30-11-5-3-6-12-30)31-13-7-4-8-14-31/h3-8,11-14,16-21,23-24,28,33,35-36,45H,9-10,15,22,25-27,39H2,1-2H3,(H,41,46)(H2,42,43,47)/t33-,36-/m0/s1
InChIKeyKZSJFXFIAICJBV-JUKUECOXSA-N
MW700.91 g/mol
LogP4.66
Rot. Bonds18

About (2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenyl-2-(pyridin-4-ylmethylcarbamoylamino)propanamide

(2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenyl-2-(pyridin-4-ylmethylcarbamoylamino)propanamide (PubChem CID 24998928) has the molecular formula C38H48N6O5S and a molecular weight of 700.91 g/mol. Its IUPAC name is (2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenyl-2-(pyridin-4-ylmethylcarbamoylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenyl-2-(pyridin-4-ylmethylcarbamoylamino)propanamide
PubChem CID24998928
Molecular FormulaC38H48N6O5S
Molecular Weight700.91 g/mol
Exact Mass700.34
IUPAC Name(2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenyl-2-(pyridin-4-ylmethylcarbamoylamino)propanamide
SMILESCC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)NCc1ccncc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C38H48N6O5S/c1-28(2)26-44(50(48,49)34-18-16-32(39)17-19-34)33(27-45)15-9-10-22-41-37(46)36(43-38(47)42-25-29-20-23-40-24-21-29)35(30-11-5-3-6-12-30)31-13-7-4-8-14-31/h3-8,11-14,16-21,23-24,28,33,35-36,45H,9-10,15,22,25-27,39H2,1-2H3,(H,41,46)(H2,42,43,47)/t33-,36-/m0/s1
InChIKeyKZSJFXFIAICJBV-JUKUECOXSA-N
XLogP4.66
TPSA166.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.91
LogP ≤ 54.66
H-Bond Donors ≤ 55
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-[(5R)-5-[(4-aminobenzene)(2-methylpropyl)sulfonamido]-6-hydroxyhexyl]-3,3-diphenyl-2-[1-(pyridin-3-yl)acetamido]propanamide
CID 23644964
pyridin-2-ylmethyl N-[(1S)-1-{[(5R)-5-[(4-aminobenzene)(2-methylpropyl)sulfonamido]-6-hydroxyhexyl]carbamoyl}-2,2-diphenylethyl]carbamate
CID 23644965
pyridin-3-ylmethyl N-[(1S)-1-{[(5R)-5-[(4-aminobenzene)(2-methylpropyl)sulfonamido]-6-hydroxyhexyl]carbamoyl}-2,2-diphenylethyl]carbamate
CID 23644966
pyridin-4-ylmethyl N-[(1S)-1-{[(5R)-5-[(4-aminobenzene)(2-methylpropyl)sulfonamido]-6-hydroxyhexyl]carbamoyl}-2,2-diphenylethyl]carbamate
CID 23644967
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenyl-2-(pyridin-4-ylmethylcarbamoylamino)propanamide?
The IUPAC name of (2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenyl-2-(pyridin-4-ylmethylcarbamoylamino)propanamide (CID 24998928) is (2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenyl-2-(pyridin-4-ylmethylcarbamoylamino)propanamide.
What is the SMILES notation for (2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenyl-2-(pyridin-4-ylmethylcarbamoylamino)propanamide?
The canonical SMILES for (2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenyl-2-(pyridin-4-ylmethylcarbamoylamino)propanamide is CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)NCc1ccncc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of (2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenyl-2-(pyridin-4-ylmethylcarbamoylamino)propanamide?
The InChIKey is KZSJFXFIAICJBV-JUKUECOXSA-N. The full InChI is InChI=1S/C38H48N6O5S/c1-28(2)26-44(50(48,49)34-18-16-32(39)17-19-34)33(27-45)15-9-10-22-41-37(46)36(43-38(47)42-25-29-20-23-40-24-21-29)35(30-11-5-3-6-12-30)31-13-7-4-8-14-31/h3-8,11-14,16-21,23-24,28,33,35-36,45H,9-10,15,22,25-27,39H2,1-2H3,(H,41,46)(H2,42,43,47)/t33-,36-/m0/s1.
What are the key properties of (2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenyl-2-(pyridin-4-ylmethylcarbamoylamino)propanamide?
(2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenyl-2-(pyridin-4-ylmethylcarbamoylamino)propanamide has a molecular weight of 700.91 g/mol, XLogP of 4.66, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenyl-2-(pyridin-4-ylmethylcarbamoylamino)propanamide is sourced from PubChem (CID 24998928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).