N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-4-[(2-fluorophenyl)methoxy]benzamide

C42H51FN6O8 — CID 135117076

IUPACN-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-4-[(2-fluorophenyl)methoxy]benzamide
SMILESCC[C@@H]1NC(=O)[C@@H](NC(=O)c2ccc(OCc3ccccc3F)cc2)CCCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C42H51FN6O8/c1-3-32-38(52)48-36(26(2)50)41(55)47-34(24-27-12-5-4-6-13-27)42(56)49-23-11-17-35(49)40(54)44-22-10-9-16-33(39(53)45-32)46-37(51)28-18-20-30(21-19-28)57-25-29-14-7-8-15-31(29)43/h4-8,12-15,18-21,26,32-36,50H,3,9-11,16-17,22-25H2,1-2H3,(H,44,54)(H,45,53)(H,46,51)(H,47,55)(H,48,52)/t26-,32+,33+,34-,35+,36+/m1/s1
InChIKeySRVBXKWVEVLNIQ-BXYHYSCESA-N
MW786.90 g/mol
LogP2.28
Rot. Bonds9

About N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-4-[(2-fluorophenyl)methoxy]benzamide

N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-4-[(2-fluorophenyl)methoxy]benzamide (PubChem CID 135117076) has the molecular formula C42H51FN6O8 and a molecular weight of 786.90 g/mol. Its IUPAC name is N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-4-[(2-fluorophenyl)methoxy]benzamide.

Molecular Properties

Compound NameN-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-4-[(2-fluorophenyl)methoxy]benzamide
PubChem CID135117076
Molecular FormulaC42H51FN6O8
Molecular Weight786.90 g/mol
Exact Mass786.38
IUPAC NameN-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-4-[(2-fluorophenyl)methoxy]benzamide
SMILESCC[C@@H]1NC(=O)[C@@H](NC(=O)c2ccc(OCc3ccccc3F)cc2)CCCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C42H51FN6O8/c1-3-32-38(52)48-36(26(2)50)41(55)47-34(24-27-12-5-4-6-13-27)42(56)49-23-11-17-35(49)40(54)44-22-10-9-16-33(39(53)45-32)46-37(51)28-18-20-30(21-19-28)57-25-29-14-7-8-15-31(29)43/h4-8,12-15,18-21,26,32-36,50H,3,9-11,16-17,22-25H2,1-2H3,(H,44,54)(H,45,53)(H,46,51)(H,47,55)(H,48,52)/t26-,32+,33+,34-,35+,36+/m1/s1
InChIKeySRVBXKWVEVLNIQ-BXYHYSCESA-N
XLogP2.28
TPSA195.27 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.90
LogP ≤ 52.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-4-[(2-fluorophenyl)methoxy]benzamide with MolForge

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Related Compounds

N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-4-(tetrazol-1-ylmethyl)benzamide
CID 135115413
N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-3,4-dihydro-2H-chromene-6-carboxamide
CID 135118702
N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-5-chloro-2-methoxybenzamide
CID 135112854
N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 135098569
N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-1-methylindazole-3-carboxamide
CID 135098510
N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 135116277
N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-1-ethyl-3-(2-methylpropyl)pyrazole-5-carboxamide
CID 135102229
2-(1,3-benzodioxol-5-yl)-N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]acetamide
CID 135115542
N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-5-(2-chlorophenyl)furan-2-carboxamide
CID 135112904
3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]propanamide
CID 135113411
(2S,3S)-2-[acetyl(methyl)amino]-N-[(3R,6S,12S,15S,18S)-3-benzyl-12,15-bis[(2S)-butan-2-yl]-2,5,11,14,17-pentaoxo-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylpentanamide
CID 46849014
(2S)-N-[(10S,19S,26S)-10,26-dibenzyl-19-[[(2S)-2-(methylamino)propanoyl]amino]-2,9,12,18,25,28-hexaoxo-1,8,11,17,24,27-hexazatricyclo[27.3.0.013,17]dotriacontan-3-yl]-2-(methylamino)propanamide
CID 135216822

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-4-[(2-fluorophenyl)methoxy]benzamide?
The IUPAC name of N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-4-[(2-fluorophenyl)methoxy]benzamide (CID 135117076) is N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-4-[(2-fluorophenyl)methoxy]benzamide.
What is the SMILES notation for N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-4-[(2-fluorophenyl)methoxy]benzamide?
The canonical SMILES for N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-4-[(2-fluorophenyl)methoxy]benzamide is CC[C@@H]1NC(=O)[C@@H](NC(=O)c2ccc(OCc3ccccc3F)cc2)CCCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O.
What is the InChIKey of N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-4-[(2-fluorophenyl)methoxy]benzamide?
The InChIKey is SRVBXKWVEVLNIQ-BXYHYSCESA-N. The full InChI is InChI=1S/C42H51FN6O8/c1-3-32-38(52)48-36(26(2)50)41(55)47-34(24-27-12-5-4-6-13-27)42(56)49-23-11-17-35(49)40(54)44-22-10-9-16-33(39(53)45-32)46-37(51)28-18-20-30(21-19-28)57-25-29-14-7-8-15-31(29)43/h4-8,12-15,18-21,26,32-36,50H,3,9-11,16-17,22-25H2,1-2H3,(H,44,54)(H,45,53)(H,46,51)(H,47,55)(H,48,52)/t26-,32+,33+,34-,35+,36+/m1/s1.
What are the key properties of N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-4-[(2-fluorophenyl)methoxy]benzamide?
N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-4-[(2-fluorophenyl)methoxy]benzamide has a molecular weight of 786.90 g/mol, XLogP of 2.28, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-4-[(2-fluorophenyl)methoxy]benzamide is sourced from PubChem (CID 135117076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).