N-[(3S,6S,10S,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]-3-methylsulfonylbenzamide

C34H44N6O9S — CID 131890637

IUPACN-[(3S,6S,10S,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]-3-methylsulfonylbenzamide
SMILESCC(C)C[C@@H]1NC(=O)C[C@@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)c3cccc(S(C)(=O)=O)c3)CN2C(=O)[C@H](CO)NC1=O
InChIInChI=1S/C34H44N6O9S/c1-19(2)13-26-32(45)39-27(18-41)34(47)40-17-23(36-31(44)22-11-8-12-24(14-22)50(4,48)49)15-28(40)33(46)35-20(3)30(43)38-25(16-29(42)37-26)21-9-6-5-7-10-21/h5-12,14,19-20,23,25-28,41H,13,15-18H2,1-4H3,(H,35,46)(H,36,44)(H,37,42)(H,38,43)(H,39,45)/t20-,23-,25-,26-,27-,28-/m0/s1
InChIKeyFWWLHRLQUSXRHR-NQGZQRGVSA-N
MW712.83 g/mol
LogP-0.44
Rot. Bonds7

About N-[(3S,6S,10S,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]-3-methylsulfonylbenzamide

N-[(3S,6S,10S,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]-3-methylsulfonylbenzamide (PubChem CID 131890637) has the molecular formula C34H44N6O9S and a molecular weight of 712.83 g/mol. Its IUPAC name is N-[(3S,6S,10S,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(3S,6S,10S,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]-3-methylsulfonylbenzamide
PubChem CID131890637
Molecular FormulaC34H44N6O9S
Molecular Weight712.83 g/mol
Exact Mass712.29
IUPAC NameN-[(3S,6S,10S,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]-3-methylsulfonylbenzamide
SMILESCC(C)C[C@@H]1NC(=O)C[C@@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)c3cccc(S(C)(=O)=O)c3)CN2C(=O)[C@H](CO)NC1=O
InChIInChI=1S/C34H44N6O9S/c1-19(2)13-26-32(45)39-27(18-41)34(47)40-17-23(36-31(44)22-11-8-12-24(14-22)50(4,48)49)15-28(40)33(46)35-20(3)30(43)38-25(16-29(42)37-26)21-9-6-5-7-10-21/h5-12,14,19-20,23,25-28,41H,13,15-18H2,1-4H3,(H,35,46)(H,36,44)(H,37,42)(H,38,43)(H,39,45)/t20-,23-,25-,26-,27-,28-/m0/s1
InChIKeyFWWLHRLQUSXRHR-NQGZQRGVSA-N
XLogP-0.44
TPSA220.18 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.83
LogP ≤ 5-0.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze N-[(3S,6S,10S,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]-3-methylsulfonylbenzamide with MolForge

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Related Compounds

N-[(3R,6S,10R,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]cyclopentanecarboxamide
CID 131911561
N-[(3S,6S,10S,13S,16S,18S)-13-methyl-6-(2-methylsulfanylethyl)-2,5,8,12,15-pentaoxo-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]benzamide
CID 131903271
N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-methylbenzamide
CID 56858419
N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-bromobenzamide
CID 56856160
N-[(3S,6S,10S,13S,16S,18S)-13-methyl-6-(2-methylsulfanylethyl)-2,5,8,12,15-pentaoxo-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]-1H-indole-7-carboxamide
CID 131932438
3-methyl-N-[(3S,6S,10S,13S,16S,18S)-13-methyl-6-(2-methylsulfanylethyl)-2,5,8,12,15-pentaoxo-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]-1,2-oxazole-5-carboxamide
CID 131907600
N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide
CID 56860437
N-[(3S,6S,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-2,3-dimethyl-1H-indole-7-carboxamide
CID 131923915
N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide
CID 56918775
2-indazol-2-yl-N-[(3S,6S,10S,13S,16S,18S)-13-methyl-6-(2-methylsulfanylethyl)-2,5,8,12,15-pentaoxo-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]acetamide
CID 131899951
N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methoxybenzamide
CID 56858734
N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-methoxybenzamide
CID 56854013

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,10S,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[(3S,6S,10S,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]-3-methylsulfonylbenzamide (CID 131890637) is N-[(3S,6S,10S,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[(3S,6S,10S,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[(3S,6S,10S,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]-3-methylsulfonylbenzamide is CC(C)C[C@@H]1NC(=O)C[C@@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)c3cccc(S(C)(=O)=O)c3)CN2C(=O)[C@H](CO)NC1=O.
What is the InChIKey of N-[(3S,6S,10S,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]-3-methylsulfonylbenzamide?
The InChIKey is FWWLHRLQUSXRHR-NQGZQRGVSA-N. The full InChI is InChI=1S/C34H44N6O9S/c1-19(2)13-26-32(45)39-27(18-41)34(47)40-17-23(36-31(44)22-11-8-12-24(14-22)50(4,48)49)15-28(40)33(46)35-20(3)30(43)38-25(16-29(42)37-26)21-9-6-5-7-10-21/h5-12,14,19-20,23,25-28,41H,13,15-18H2,1-4H3,(H,35,46)(H,36,44)(H,37,42)(H,38,43)(H,39,45)/t20-,23-,25-,26-,27-,28-/m0/s1.
What are the key properties of N-[(3S,6S,10S,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]-3-methylsulfonylbenzamide?
N-[(3S,6S,10S,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]-3-methylsulfonylbenzamide has a molecular weight of 712.83 g/mol, XLogP of -0.44, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6S,10S,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 131890637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).