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

C34H52N6O7 — CID 135104082

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]-3,3-dimethylbutanamide
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CC(C)(C)C)CCCNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C)NC1=O
InChIInChI=1S/C34H52N6O7/c1-20(2)15-25-30(44)36-21(3)33(47)40-19-23(41)17-27(40)32(46)35-14-10-13-24(37-28(42)18-34(4,5)6)29(43)39-26(31(45)38-25)16-22-11-8-7-9-12-22/h7-9,11-12,20-21,23-27,41H,10,13-19H2,1-6H3,(H,35,46)(H,36,44)(H,37,42)(H,38,45)(H,39,43)/t21-,23+,24-,25-,26+,27-/m0/s1
InChIKeyOAJWRENXAFISDQ-XBMRFWBFSA-N
MW656.83 g/mol
LogP0.54
Rot. Bonds6

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]-3,3-dimethylbutanamide

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 (PubChem CID 135104082) has the molecular formula C34H52N6O7 and a molecular weight of 656.83 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]-3,3-dimethylbutanamide.

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]-3,3-dimethylbutanamide
PubChem CID135104082
Molecular FormulaC34H52N6O7
Molecular Weight656.83 g/mol
Exact Mass656.39
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]-3,3-dimethylbutanamide
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CC(C)(C)C)CCCNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C)NC1=O
InChIInChI=1S/C34H52N6O7/c1-20(2)15-25-30(44)36-21(3)33(47)40-19-23(41)17-27(40)32(46)35-14-10-13-24(37-28(42)18-34(4,5)6)29(43)39-26(31(45)38-25)16-22-11-8-7-9-12-22/h7-9,11-12,20-21,23-27,41H,10,13-19H2,1-6H3,(H,35,46)(H,36,44)(H,37,42)(H,38,45)(H,39,43)/t21-,23+,24-,25-,26+,27-/m0/s1
InChIKeyOAJWRENXAFISDQ-XBMRFWBFSA-N
XLogP0.54
TPSA186.04 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.83
LogP ≤ 50.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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]-3,3-dimethylbutanamide 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]-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-[(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
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
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]-2,3-dihydro-1H-indene-2-carboxamide
CID 135088349
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
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-[(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
(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
(3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 24778037
(2S)-N-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30R)-6,15-dibenzyl-9,12,13,16,18,22,24,25-octamethyl-21,27-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotetratriacont-30-yl]-2-[(2-hydroxy-3-sulfanylpropanoyl)amino]-3-phenylpropanamide
CID 122468050

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]-3,3-dimethylbutanamide?
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]-3,3-dimethylbutanamide (CID 135104082) 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]-3,3-dimethylbutanamide.
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]-3,3-dimethylbutanamide?
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]-3,3-dimethylbutanamide is CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CC(C)(C)C)CCCNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C)NC1=O.
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]-3,3-dimethylbutanamide?
The InChIKey is OAJWRENXAFISDQ-XBMRFWBFSA-N. The full InChI is InChI=1S/C34H52N6O7/c1-20(2)15-25-30(44)36-21(3)33(47)40-19-23(41)17-27(40)32(46)35-14-10-13-24(37-28(42)18-34(4,5)6)29(43)39-26(31(45)38-25)16-22-11-8-7-9-12-22/h7-9,11-12,20-21,23-27,41H,10,13-19H2,1-6H3,(H,35,46)(H,36,44)(H,37,42)(H,38,45)(H,39,43)/t21-,23+,24-,25-,26+,27-/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]-3,3-dimethylbutanamide?
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 has a molecular weight of 656.83 g/mol, XLogP of 0.54, 6 rotatable bonds, 6 hydrogen bond donors, and 7 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]-3,3-dimethylbutanamide is sourced from PubChem (CID 135104082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).