(2S)-N-[(4S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-naphthalen-1-ylpropanamide

C37H46N4O6S — CID 513927

IUPAC(2S)-N-[(4S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-naphthalen-1-ylpropanamide
SMILESCOc1ccc(CC(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)NCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C37H46N4O6S/c1-26(2)24-41(48(45,46)33-19-15-30(38)16-20-33)31(25-42)11-7-21-39-37(44)35(23-29-10-6-9-28-8-4-5-12-34(28)29)40-36(43)22-27-13-17-32(47-3)18-14-27/h4-6,8-10,12-20,26,31,35,42H,7,11,21-25,38H2,1-3H3,(H,39,44)(H,40,43)/t31-,35-/m0/s1
InChIKeyRJSIOBPBENPMRZ-ZJJOJAIXSA-N
MW674.86 g/mol
LogP4.30
Rot. Bonds17

About (2S)-N-[(4S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-naphthalen-1-ylpropanamide

(2S)-N-[(4S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-naphthalen-1-ylpropanamide (PubChem CID 513927) has the molecular formula C37H46N4O6S and a molecular weight of 674.86 g/mol. Its IUPAC name is (2S)-N-[(4S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(4S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-naphthalen-1-ylpropanamide
PubChem CID513927
Molecular FormulaC37H46N4O6S
Molecular Weight674.86 g/mol
Exact Mass674.31
IUPAC Name(2S)-N-[(4S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-naphthalen-1-ylpropanamide
SMILESCOc1ccc(CC(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)NCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C37H46N4O6S/c1-26(2)24-41(48(45,46)33-19-15-30(38)16-20-33)31(25-42)11-7-21-39-37(44)35(23-29-10-6-9-28-8-4-5-12-34(28)29)40-36(43)22-27-13-17-32(47-3)18-14-27/h4-6,8-10,12-20,26,31,35,42H,7,11,21-25,38H2,1-3H3,(H,39,44)(H,40,43)/t31-,35-/m0/s1
InChIKeyRJSIOBPBENPMRZ-ZJJOJAIXSA-N
XLogP4.30
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.86
LogP ≤ 54.30
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

2,2,2-trifluoroethyl N-[1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 68649572
[1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid
CID 18009099
[1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid
CID 18009071
methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamate
CID 67531756
[4-[[1-hydroxy-6-(3-naphthalen-1-ylpropanoylamino)hexan-2-yl]-(2-methylpropyl)sulfamoyl]phenyl] carbamate
CID 18009094
(2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-naphthalen-2-yl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 24997987
N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 513955
N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-(2,4-dimethoxyphenyl)propanamide;formaldehyde
CID 142084708
N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 59412116
[2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(morpholine-4-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]hexoxy]-hydroxy-oxophosphanium
CID 68654486
N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 59412103
(2S)-2-amino-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide
CID 513994

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-naphthalen-1-ylpropanamide?
The IUPAC name of (2S)-N-[(4S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-naphthalen-1-ylpropanamide (CID 513927) is (2S)-N-[(4S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-naphthalen-1-ylpropanamide.
What is the SMILES notation for (2S)-N-[(4S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-naphthalen-1-ylpropanamide?
The canonical SMILES for (2S)-N-[(4S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-naphthalen-1-ylpropanamide is COc1ccc(CC(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)NCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1.
What is the InChIKey of (2S)-N-[(4S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-naphthalen-1-ylpropanamide?
The InChIKey is RJSIOBPBENPMRZ-ZJJOJAIXSA-N. The full InChI is InChI=1S/C37H46N4O6S/c1-26(2)24-41(48(45,46)33-19-15-30(38)16-20-33)31(25-42)11-7-21-39-37(44)35(23-29-10-6-9-28-8-4-5-12-34(28)29)40-36(43)22-27-13-17-32(47-3)18-14-27/h4-6,8-10,12-20,26,31,35,42H,7,11,21-25,38H2,1-3H3,(H,39,44)(H,40,43)/t31-,35-/m0/s1.
What are the key properties of (2S)-N-[(4S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-naphthalen-1-ylpropanamide?
(2S)-N-[(4S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-naphthalen-1-ylpropanamide has a molecular weight of 674.86 g/mol, XLogP of 4.30, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-naphthalen-1-ylpropanamide is sourced from PubChem (CID 513927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).