3-(1H-benzimidazol-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]propanamide

C37H48N8O6S — CID 131888884

IUPAC3-(1H-benzimidazol-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]propanamide
SMILESCSCC[C@@H]1NC(=O)C[C@@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)CCc3nc4ccccc4[nH]3)CN2C(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C37H48N8O6S/c1-21(2)33-37(51)45-20-24(39-31(46)15-14-30-40-25-12-8-9-13-26(25)41-30)18-29(45)36(50)38-22(3)34(48)43-28(23-10-6-5-7-11-23)19-32(47)42-27(16-17-52-4)35(49)44-33/h5-13,21-22,24,27-29,33H,14-20H2,1-4H3,(H,38,50)(H,39,46)(H,40,41)(H,42,47)(H,43,48)(H,44,49)/t22-,24-,27-,28-,29-,33-/m0/s1
InChIKeyZLUNUCZLYWJNGV-SCQKMMEJSA-N
MW732.91 g/mol
LogP1.73
Rot. Bonds9

About 3-(1H-benzimidazol-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]propanamide

3-(1H-benzimidazol-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]propanamide (PubChem CID 131888884) has the molecular formula C37H48N8O6S and a molecular weight of 732.91 g/mol. Its IUPAC name is 3-(1H-benzimidazol-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]propanamide.

Molecular Properties

Compound Name3-(1H-benzimidazol-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]propanamide
PubChem CID131888884
Molecular FormulaC37H48N8O6S
Molecular Weight732.91 g/mol
Exact Mass732.34
IUPAC Name3-(1H-benzimidazol-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]propanamide
SMILESCSCC[C@@H]1NC(=O)C[C@@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)CCc3nc4ccccc4[nH]3)CN2C(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C37H48N8O6S/c1-21(2)33-37(51)45-20-24(39-31(46)15-14-30-40-25-12-8-9-13-26(25)41-30)18-29(45)36(50)38-22(3)34(48)43-28(23-10-6-5-7-11-23)19-32(47)42-27(16-17-52-4)35(49)44-33/h5-13,21-22,24,27-29,33H,14-20H2,1-4H3,(H,38,50)(H,39,46)(H,40,41)(H,42,47)(H,43,48)(H,44,49)/t22-,24-,27-,28-,29-,33-/m0/s1
InChIKeyZLUNUCZLYWJNGV-SCQKMMEJSA-N
XLogP1.73
TPSA194.49 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.91
LogP ≤ 51.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 3-(1H-benzimidazol-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]propanamide with MolForge

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Related Compounds

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-[(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
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
(3S,6S,10S,13S,16S,18S)-18-amino-13-methyl-6-(2-methylsulfanylethyl)-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,8,12,15-pentone
CID 131908735
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
benzyl N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
CID 56858009
1-[(3R,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(1R)-1-phenylethyl]urea
CID 56856963
3-(1H-benzimidazol-2-yl)-N-(4-hydroxycyclohexyl)propanamide
CID 43393264
(3R,7S,8aS)-7-(1-benzothiophen-2-ylmethylamino)-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56853289
N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methoxybenzamide
CID 56858043
N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-chlorobenzamide
CID 56855758
1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-naphthalen-1-ylurea
CID 126462056

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-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]propanamide?
The IUPAC name of 3-(1H-benzimidazol-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]propanamide (CID 131888884) is 3-(1H-benzimidazol-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]propanamide.
What is the SMILES notation for 3-(1H-benzimidazol-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]propanamide?
The canonical SMILES for 3-(1H-benzimidazol-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]propanamide is CSCC[C@@H]1NC(=O)C[C@@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)CCc3nc4ccccc4[nH]3)CN2C(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of 3-(1H-benzimidazol-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]propanamide?
The InChIKey is ZLUNUCZLYWJNGV-SCQKMMEJSA-N. The full InChI is InChI=1S/C37H48N8O6S/c1-21(2)33-37(51)45-20-24(39-31(46)15-14-30-40-25-12-8-9-13-26(25)41-30)18-29(45)36(50)38-22(3)34(48)43-28(23-10-6-5-7-11-23)19-32(47)42-27(16-17-52-4)35(49)44-33/h5-13,21-22,24,27-29,33H,14-20H2,1-4H3,(H,38,50)(H,39,46)(H,40,41)(H,42,47)(H,43,48)(H,44,49)/t22-,24-,27-,28-,29-,33-/m0/s1.
What are the key properties of 3-(1H-benzimidazol-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]propanamide?
3-(1H-benzimidazol-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]propanamide has a molecular weight of 732.91 g/mol, XLogP of 1.73, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-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]propanamide is sourced from PubChem (CID 131888884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).