N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide

C41H56N6O9 — CID 135114011

IUPACN-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide
SMILESCCOc1ccc(C(=O)CCC(=O)N[C@H]2CCCNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1C
InChIInChI=1S/C41H56N6O9/c1-6-56-35-16-14-28(20-25(35)4)34(49)15-17-36(50)44-30-13-10-18-42-40(54)33-22-29(48)23-47(33)41(55)26(5)43-38(52)31(19-24(2)3)45-39(53)32(46-37(30)51)21-27-11-8-7-9-12-27/h7-9,11-12,14,16,20,24,26,29-33,48H,6,10,13,15,17-19,21-23H2,1-5H3,(H,42,54)(H,43,52)(H,44,50)(H,45,53)(H,46,51)/t26-,29+,30-,31-,32+,33-/m0/s1
InChIKeyYGKZBCXBRUBKSV-GLJCIFSQSA-N
MW776.93 g/mol
LogP1.48
Rot. Bonds11

About N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide

N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide (PubChem CID 135114011) has the molecular formula C41H56N6O9 and a molecular weight of 776.93 g/mol. Its IUPAC name is N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide
PubChem CID135114011
Molecular FormulaC41H56N6O9
Molecular Weight776.93 g/mol
Exact Mass776.41
IUPAC NameN-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide
SMILESCCOc1ccc(C(=O)CCC(=O)N[C@H]2CCCNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1C
InChIInChI=1S/C41H56N6O9/c1-6-56-35-16-14-28(20-25(35)4)34(49)15-17-36(50)44-30-13-10-18-42-40(54)33-22-29(48)23-47(33)41(55)26(5)43-38(52)31(19-24(2)3)45-39(53)32(46-37(30)51)21-27-11-8-7-9-12-27/h7-9,11-12,14,16,20,24,26,29-33,48H,6,10,13,15,17-19,21-23H2,1-5H3,(H,42,54)(H,43,52)(H,44,50)(H,45,53)(H,46,51)/t26-,29+,30-,31-,32+,33-/m0/s1
InChIKeyYGKZBCXBRUBKSV-GLJCIFSQSA-N
XLogP1.48
TPSA212.34 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.93
LogP ≤ 51.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide with MolForge

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Related Compounds

N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-3,3-dimethylbutanamide
CID 135104082
N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-1-methylpyrrole-2-carboxamide
CID 135105860
N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
CID 135114340
N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-2-methoxyacetamide
CID 135106127
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]benzamide
CID 135095381
N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 135098445
N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]pyridine-4-carboxamide
CID 135093549
N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-2,3-dihydro-1H-indene-2-carboxamide
CID 135088349
N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-methylpentanamide
CID 135104199
4-(4-ethoxyphenyl)-4-oxo-N-[(3S)-2-oxopiperidin-3-yl]butanamide
CID 94799342
4-(4-ethoxyphenyl)-4-oxo-N-(2-oxopiperidin-3-yl)butanamide
CID 51099351
(3S,6S,12S,15S,21S,24S,27S,30S)-3,24,27-tribenzyl-21-methyl-12-(2-methylpropyl)-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
CID 25058996

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide?
The IUPAC name of N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide (CID 135114011) is N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide?
The canonical SMILES for N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide is CCOc1ccc(C(=O)CCC(=O)N[C@H]2CCCNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1C.
What is the InChIKey of N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide?
The InChIKey is YGKZBCXBRUBKSV-GLJCIFSQSA-N. The full InChI is InChI=1S/C41H56N6O9/c1-6-56-35-16-14-28(20-25(35)4)34(49)15-17-36(50)44-30-13-10-18-42-40(54)33-22-29(48)23-47(33)41(55)26(5)43-38(52)31(19-24(2)3)45-39(53)32(46-37(30)51)21-27-11-8-7-9-12-27/h7-9,11-12,14,16,20,24,26,29-33,48H,6,10,13,15,17-19,21-23H2,1-5H3,(H,42,54)(H,43,52)(H,44,50)(H,45,53)(H,46,51)/t26-,29+,30-,31-,32+,33-/m0/s1.
What are the key properties of N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide?
N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide has a molecular weight of 776.93 g/mol, XLogP of 1.48, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide is sourced from PubChem (CID 135114011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).