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

C34H47N7O8 — CID 135098569

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]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
SMILESCC[C@@H]1NC(=O)[C@@H](NC(=O)Cc2cc(C)no2)CCCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C34H47N7O8/c1-4-24-30(44)39-29(21(3)42)33(47)38-26(18-22-11-6-5-7-12-22)34(48)41-16-10-14-27(41)32(46)35-15-9-8-13-25(31(45)37-24)36-28(43)19-23-17-20(2)40-49-23/h5-7,11-12,17,21,24-27,29,42H,4,8-10,13-16,18-19H2,1-3H3,(H,35,46)(H,36,43)(H,37,45)(H,38,47)(H,39,44)/t21-,24+,25+,26-,27+,29+/m1/s1
InChIKeyPKKIXFNGEASBOG-PIBCNWKISA-N
MW681.79 g/mol
LogP-0.21
Rot. Bonds7

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]-2-(3-methyl-1,2-oxazol-5-yl)acetamide

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 (PubChem CID 135098569) has the molecular formula C34H47N7O8 and a molecular weight of 681.79 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]-2-(3-methyl-1,2-oxazol-5-yl)acetamide.

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]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
PubChem CID135098569
Molecular FormulaC34H47N7O8
Molecular Weight681.79 g/mol
Exact Mass681.35
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]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
SMILESCC[C@@H]1NC(=O)[C@@H](NC(=O)Cc2cc(C)no2)CCCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C34H47N7O8/c1-4-24-30(44)39-29(21(3)42)33(47)38-26(18-22-11-6-5-7-12-22)34(48)41-16-10-14-27(41)32(46)35-15-9-8-13-25(31(45)37-24)36-28(43)19-23-17-20(2)40-49-23/h5-7,11-12,17,21,24-27,29,42H,4,8-10,13-16,18-19H2,1-3H3,(H,35,46)(H,36,43)(H,37,45)(H,38,47)(H,39,44)/t21-,24+,25+,26-,27+,29+/m1/s1
InChIKeyPKKIXFNGEASBOG-PIBCNWKISA-N
XLogP-0.21
TPSA212.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.79
LogP ≤ 5-0.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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]-2-(3-methyl-1,2-oxazol-5-yl)acetamide with MolForge

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Related Compounds

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
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
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]-1-ethyl-3-(2-methylpropyl)pyrazole-5-carboxamide
CID 135102229
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]-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-(2-chlorophenyl)furan-2-carboxamide
CID 135112904
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]-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]-4-[(2-fluorophenyl)methoxy]benzamide
CID 135117076
(2S)-2-acetamido-N-[(3S,6S,12S,15S,18S)-3-benzyl-15-[(2S)-butan-2-yl]-2,5,11,14,17-pentaoxo-12-propan-2-yl-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylbutanamide
CID 44609579
(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

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]-2-(3-methyl-1,2-oxazol-5-yl)acetamide?
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]-2-(3-methyl-1,2-oxazol-5-yl)acetamide (CID 135098569) 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]-2-(3-methyl-1,2-oxazol-5-yl)acetamide.
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]-2-(3-methyl-1,2-oxazol-5-yl)acetamide?
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]-2-(3-methyl-1,2-oxazol-5-yl)acetamide is CC[C@@H]1NC(=O)[C@@H](NC(=O)Cc2cc(C)no2)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]-2-(3-methyl-1,2-oxazol-5-yl)acetamide?
The InChIKey is PKKIXFNGEASBOG-PIBCNWKISA-N. The full InChI is InChI=1S/C34H47N7O8/c1-4-24-30(44)39-29(21(3)42)33(47)38-26(18-22-11-6-5-7-12-22)34(48)41-16-10-14-27(41)32(46)35-15-9-8-13-25(31(45)37-24)36-28(43)19-23-17-20(2)40-49-23/h5-7,11-12,17,21,24-27,29,42H,4,8-10,13-16,18-19H2,1-3H3,(H,35,46)(H,36,43)(H,37,45)(H,38,47)(H,39,44)/t21-,24+,25+,26-,27+,29+/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]-2-(3-methyl-1,2-oxazol-5-yl)acetamide?
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 has a molecular weight of 681.79 g/mol, XLogP of -0.21, 7 rotatable bonds, 6 hydrogen bond donors, and 9 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]-2-(3-methyl-1,2-oxazol-5-yl)acetamide is sourced from PubChem (CID 135098569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).