N-[(4S,5S,7R)-8-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-[methyl(thiophen-2-ylsulfonyl)amino]benzamide

C32H42N4O6S2 — CID 11158007

IUPACN-[(4S,5S,7R)-8-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-[methyl(thiophen-2-ylsulfonyl)amino]benzamide
SMILESCC(C)C[C@H](NC(=O)c1cccc(N(C)S(=O)(=O)c2cccs2)c1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C)C(=O)NCc1ccccc1
InChIInChI=1S/C32H42N4O6S2/c1-21(2)17-27(28(37)18-22(3)30(38)34-23(4)31(39)33-20-24-11-7-6-8-12-24)35-32(40)25-13-9-14-26(19-25)36(5)44(41,42)29-15-10-16-43-29/h6-16,19,21-23,27-28,37H,17-18,20H2,1-5H3,(H,33,39)(H,34,38)(H,35,40)/t22-,23-,27+,28+/m1/s1
InChIKeyAUIOERXJAJSWCG-IJEQNIMCSA-N
MW642.84 g/mol
LogP3.93
Rot. Bonds15

About N-[(4S,5S,7R)-8-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-[methyl(thiophen-2-ylsulfonyl)amino]benzamide

N-[(4S,5S,7R)-8-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-[methyl(thiophen-2-ylsulfonyl)amino]benzamide (PubChem CID 11158007) has the molecular formula C32H42N4O6S2 and a molecular weight of 642.84 g/mol. Its IUPAC name is N-[(4S,5S,7R)-8-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-[methyl(thiophen-2-ylsulfonyl)amino]benzamide.

Molecular Properties

Compound NameN-[(4S,5S,7R)-8-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-[methyl(thiophen-2-ylsulfonyl)amino]benzamide
PubChem CID11158007
Molecular FormulaC32H42N4O6S2
Molecular Weight642.84 g/mol
Exact Mass642.25
IUPAC NameN-[(4S,5S,7R)-8-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-[methyl(thiophen-2-ylsulfonyl)amino]benzamide
SMILESCC(C)C[C@H](NC(=O)c1cccc(N(C)S(=O)(=O)c2cccs2)c1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C)C(=O)NCc1ccccc1
InChIInChI=1S/C32H42N4O6S2/c1-21(2)17-27(28(37)18-22(3)30(38)34-23(4)31(39)33-20-24-11-7-6-8-12-24)35-32(40)25-13-9-14-26(19-25)36(5)44(41,42)29-15-10-16-43-29/h6-16,19,21-23,27-28,37H,17-18,20H2,1-5H3,(H,33,39)(H,34,38)(H,35,40)/t22-,23-,27+,28+/m1/s1
InChIKeyAUIOERXJAJSWCG-IJEQNIMCSA-N
XLogP3.93
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.84
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(4S,5S,7R)-8-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-[methyl(thiophen-2-ylsulfonyl)amino]benzamide with MolForge

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Related Compounds

methyl (2S)-2-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]butanoate
CID 142672295
N-[(3S,4S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-3-[benzylsulfonyl(methyl)amino]benzamide
CID 11787097
4-[[[(2S)-2-[[(3S,4S)-4-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid
CID 11342951
3-amino-N-[8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-5-[benzylsulfonyl(methyl)amino]benzamide
CID 91057455
methyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate
CID 100551743
3-[methyl(phenyl)sulfamoyl]-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 18532497
ethyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate
CID 100551805
N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]-N-methylthiophene-2-sulfonamide
CID 67198905
(2S)-2-[[(2R,4S,5S)-5-[[3-(benzylsulfonylmethylamino)benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoic acid
CID 91448149
4-[methyl(thiophen-2-ylsulfonyl)amino]-N-[(3-propan-2-yloxyphenyl)methyl]benzamide
CID 53282991
3-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 69294138
3-N-[5-hydroxy-2,7-dimethyl-8-[[1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 69293321

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S,7R)-8-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-[methyl(thiophen-2-ylsulfonyl)amino]benzamide?
The IUPAC name of N-[(4S,5S,7R)-8-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-[methyl(thiophen-2-ylsulfonyl)amino]benzamide (CID 11158007) is N-[(4S,5S,7R)-8-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-[methyl(thiophen-2-ylsulfonyl)amino]benzamide.
What is the SMILES notation for N-[(4S,5S,7R)-8-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-[methyl(thiophen-2-ylsulfonyl)amino]benzamide?
The canonical SMILES for N-[(4S,5S,7R)-8-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-[methyl(thiophen-2-ylsulfonyl)amino]benzamide is CC(C)C[C@H](NC(=O)c1cccc(N(C)S(=O)(=O)c2cccs2)c1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C)C(=O)NCc1ccccc1.
What is the InChIKey of N-[(4S,5S,7R)-8-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-[methyl(thiophen-2-ylsulfonyl)amino]benzamide?
The InChIKey is AUIOERXJAJSWCG-IJEQNIMCSA-N. The full InChI is InChI=1S/C32H42N4O6S2/c1-21(2)17-27(28(37)18-22(3)30(38)34-23(4)31(39)33-20-24-11-7-6-8-12-24)35-32(40)25-13-9-14-26(19-25)36(5)44(41,42)29-15-10-16-43-29/h6-16,19,21-23,27-28,37H,17-18,20H2,1-5H3,(H,33,39)(H,34,38)(H,35,40)/t22-,23-,27+,28+/m1/s1.
What are the key properties of N-[(4S,5S,7R)-8-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-[methyl(thiophen-2-ylsulfonyl)amino]benzamide?
N-[(4S,5S,7R)-8-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-[methyl(thiophen-2-ylsulfonyl)amino]benzamide has a molecular weight of 642.84 g/mol, XLogP of 3.93, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5S,7R)-8-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-[methyl(thiophen-2-ylsulfonyl)amino]benzamide is sourced from PubChem (CID 11158007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).