N-[1-[[4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]quinoline-2-carboxamide

C38H44N6O5S — CID 20819835

IUPACN-[1-[[4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]quinoline-2-carboxamide
SMILESCC(C)CCN(CC(O)C(Cc1ccccc1)N(C)C(=O)C(Cc1cnc[nH]1)NC(=O)c1ccc2ccccc2n1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C38H44N6O5S/c1-27(2)20-21-44(50(48,49)31-15-8-5-9-16-31)25-36(45)35(22-28-12-6-4-7-13-28)43(3)38(47)34(23-30-24-39-26-40-30)42-37(46)33-19-18-29-14-10-11-17-32(29)41-33/h4-19,24,26-27,34-36,45H,20-23,25H2,1-3H3,(H,39,40)(H,42,46)
InChIKeyPEMFDRQLJRFLGR-UHFFFAOYSA-N
MW696.87 g/mol
LogP4.47
Rot. Bonds16

About N-[1-[[4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]quinoline-2-carboxamide

N-[1-[[4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]quinoline-2-carboxamide (PubChem CID 20819835) has the molecular formula C38H44N6O5S and a molecular weight of 696.87 g/mol. Its IUPAC name is N-[1-[[4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]quinoline-2-carboxamide
PubChem CID20819835
Molecular FormulaC38H44N6O5S
Molecular Weight696.87 g/mol
Exact Mass696.31
IUPAC NameN-[1-[[4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]quinoline-2-carboxamide
SMILESCC(C)CCN(CC(O)C(Cc1ccccc1)N(C)C(=O)C(Cc1cnc[nH]1)NC(=O)c1ccc2ccccc2n1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C38H44N6O5S/c1-27(2)20-21-44(50(48,49)31-15-8-5-9-16-31)25-36(45)35(22-28-12-6-4-7-13-28)43(3)38(47)34(23-30-24-39-26-40-30)42-37(46)33-19-18-29-14-10-11-17-32(29)41-33/h4-19,24,26-27,34-36,45H,20-23,25H2,1-3H3,(H,39,40)(H,42,46)
InChIKeyPEMFDRQLJRFLGR-UHFFFAOYSA-N
XLogP4.47
TPSA148.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.87
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[1-[[4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]quinoline-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-methyl-2-(quinoline-2-carbonylamino)butanediamide
CID 508305
benzyl-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 23385512
benzyl-[(3R)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 56611539
N-[(2S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
CID 57205000
[[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamic acid
CID 91564625
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(isoquinoline-3-carbonylamino)propanoate
CID 53230949
3-methyl-2-(quinoline-2-carbonylamino)pentanoic acid
CID 16795877
(2S)-2-(cyclohexylcarbamoylamino)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methyl-3-phenylpropanamide
CID 54091892
N-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 59054870
[3-methyl-1-[[4-phenyl-2-(quinoline-2-carbonylamino)butanoyl]amino]butyl]boronic acid
CID 3723260
methyl 3-(1H-imidazol-5-yl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate
CID 14560189
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]-3-phenylpropanoyl]amino]propanoate
CID 44629666

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]quinoline-2-carboxamide?
The IUPAC name of N-[1-[[4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]quinoline-2-carboxamide (CID 20819835) is N-[1-[[4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]quinoline-2-carboxamide.
What is the SMILES notation for N-[1-[[4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]quinoline-2-carboxamide?
The canonical SMILES for N-[1-[[4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]quinoline-2-carboxamide is CC(C)CCN(CC(O)C(Cc1ccccc1)N(C)C(=O)C(Cc1cnc[nH]1)NC(=O)c1ccc2ccccc2n1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[1-[[4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]quinoline-2-carboxamide?
The InChIKey is PEMFDRQLJRFLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N6O5S/c1-27(2)20-21-44(50(48,49)31-15-8-5-9-16-31)25-36(45)35(22-28-12-6-4-7-13-28)43(3)38(47)34(23-30-24-39-26-40-30)42-37(46)33-19-18-29-14-10-11-17-32(29)41-33/h4-19,24,26-27,34-36,45H,20-23,25H2,1-3H3,(H,39,40)(H,42,46).
What are the key properties of N-[1-[[4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]quinoline-2-carboxamide?
N-[1-[[4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]quinoline-2-carboxamide has a molecular weight of 696.87 g/mol, XLogP of 4.47, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 20819835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).