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

C34H44N6O6S — CID 131903271

IUPACN-[(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
SMILESCSCC[C@@H]1NC(=O)C[C@@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)c3ccccc3)CN2C(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C34H44N6O6S/c1-20(2)29-34(46)40-19-24(36-31(43)23-13-9-6-10-14-23)17-27(40)33(45)35-21(3)30(42)38-26(22-11-7-5-8-12-22)18-28(41)37-25(15-16-47-4)32(44)39-29/h5-14,20-21,24-27,29H,15-19H2,1-4H3,(H,35,45)(H,36,43)(H,37,41)(H,38,42)(H,39,44)/t21-,24-,25-,26-,27-,29-/m0/s1
InChIKeyPMOZGKPCSLVSLS-JSDGYEMZSA-N
MW664.83 g/mol
LogP1.53
Rot. Bonds7

About 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

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 (PubChem CID 131903271) has the molecular formula C34H44N6O6S and a molecular weight of 664.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID131903271
Molecular FormulaC34H44N6O6S
Molecular Weight664.83 g/mol
Exact Mass664.30
IUPAC NameN-[(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
SMILESCSCC[C@@H]1NC(=O)C[C@@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)c3ccccc3)CN2C(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C34H44N6O6S/c1-20(2)29-34(46)40-19-24(36-31(43)23-13-9-6-10-14-23)17-27(40)33(45)35-21(3)30(42)38-26(22-11-7-5-8-12-22)18-28(41)37-25(15-16-47-4)32(44)39-29/h5-14,20-21,24-27,29H,15-19H2,1-4H3,(H,35,45)(H,36,43)(H,37,41)(H,38,42)(H,39,44)/t21-,24-,25-,26-,27-,29-/m0/s1
InChIKeyPMOZGKPCSLVSLS-JSDGYEMZSA-N
XLogP1.53
TPSA165.81 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.83
LogP ≤ 51.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
(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
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
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
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,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
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
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
4-ethyl-N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]benzamide
CID 131906934
1-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(1S)-1-phenylethyl]urea
CID 56856851

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSCC[C@@H]1NC(=O)C[C@@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)c3ccccc3)CN2C(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of 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?
The InChIKey is PMOZGKPCSLVSLS-JSDGYEMZSA-N. The full InChI is InChI=1S/C34H44N6O6S/c1-20(2)29-34(46)40-19-24(36-31(43)23-13-9-6-10-14-23)17-27(40)33(45)35-21(3)30(42)38-26(22-11-7-5-8-12-22)18-28(41)37-25(15-16-47-4)32(44)39-29/h5-14,20-21,24-27,29H,15-19H2,1-4H3,(H,35,45)(H,36,43)(H,37,41)(H,38,42)(H,39,44)/t21-,24-,25-,26-,27-,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 664.83 g/mol, XLogP of 1.53, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131903271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).