(2R,5S,8S)-14-(1,3-benzothiazole-6-carbonyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone

C35H46N6O6S — CID 135103524

IUPAC(2R,5S,8S)-14-(1,3-benzothiazole-6-carbonyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@@H](CC(C)C)NC(=O)CCCN(C(=O)c3ccc4ncsc4c3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1
InChIInChI=1S/C35H46N6O6S/c1-22(2)18-28-33(44)39-29(19-24-9-12-26(47-5)13-10-24)35(46)40(4)23(3)32(43)36-15-7-17-41(16-6-8-31(42)38-28)34(45)25-11-14-27-30(20-25)48-21-37-27/h9-14,20-23,28-29H,6-8,15-19H2,1-5H3,(H,36,43)(H,38,42)(H,39,44)/t23-,28+,29-/m0/s1
InChIKeyTZPMOFQYOCNLDN-QKZGOTKPSA-N
MW678.86 g/mol
LogP3.15
Rot. Bonds6

About (2R,5S,8S)-14-(1,3-benzothiazole-6-carbonyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone

(2R,5S,8S)-14-(1,3-benzothiazole-6-carbonyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone (PubChem CID 135103524) has the molecular formula C35H46N6O6S and a molecular weight of 678.86 g/mol. Its IUPAC name is (2R,5S,8S)-14-(1,3-benzothiazole-6-carbonyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone.

Molecular Properties

Compound Name(2R,5S,8S)-14-(1,3-benzothiazole-6-carbonyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
PubChem CID135103524
Molecular FormulaC35H46N6O6S
Molecular Weight678.86 g/mol
Exact Mass678.32
IUPAC Name(2R,5S,8S)-14-(1,3-benzothiazole-6-carbonyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@@H](CC(C)C)NC(=O)CCCN(C(=O)c3ccc4ncsc4c3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1
InChIInChI=1S/C35H46N6O6S/c1-22(2)18-28-33(44)39-29(19-24-9-12-26(47-5)13-10-24)35(46)40(4)23(3)32(43)36-15-7-17-41(16-6-8-31(42)38-28)34(45)25-11-14-27-30(20-25)48-21-37-27/h9-14,20-23,28-29H,6-8,15-19H2,1-5H3,(H,36,43)(H,38,42)(H,39,44)/t23-,28+,29-/m0/s1
InChIKeyTZPMOFQYOCNLDN-QKZGOTKPSA-N
XLogP3.15
TPSA150.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.86
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,5S,8S)-14-(1,3-benzothiazole-6-carbonyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone with MolForge

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Related Compounds

(2R,5S,8S)-14-(2-methoxyacetyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135096050
(2R,5S,8S)-14-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135092709
(2R,5S,8S)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-14-(oxane-4-carbonyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135095878
trans-(2S,5S)-11-(2-methoxyacetyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135099328
trans-(2S,5S)-11-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135088117
trans-(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-11-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135107866
(2R,5S,8S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135106095
trans-(2S,5S)-11-[2-(5-acetylthiophen-3-yl)acetyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135107287
(10S,13R)-4-(1,3-benzothiazole-6-carbonyl)-10-benzyl-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166614178
trans-(2S,5S)-11-(3-benzylsulfanylpropanoyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135105869
trans-(2S,5S)-11-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135096495
(4R,7R,10R)-15-(1,3-benzothiazole-6-carbonyl)-10-benzyl-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137335887

Frequently Asked Questions

What is the IUPAC name of (2R,5S,8S)-14-(1,3-benzothiazole-6-carbonyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone?
The IUPAC name of (2R,5S,8S)-14-(1,3-benzothiazole-6-carbonyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone (CID 135103524) is (2R,5S,8S)-14-(1,3-benzothiazole-6-carbonyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone.
What is the SMILES notation for (2R,5S,8S)-14-(1,3-benzothiazole-6-carbonyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone?
The canonical SMILES for (2R,5S,8S)-14-(1,3-benzothiazole-6-carbonyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone is COc1ccc(C[C@@H]2NC(=O)[C@@H](CC(C)C)NC(=O)CCCN(C(=O)c3ccc4ncsc4c3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1.
What is the InChIKey of (2R,5S,8S)-14-(1,3-benzothiazole-6-carbonyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone?
The InChIKey is TZPMOFQYOCNLDN-QKZGOTKPSA-N. The full InChI is InChI=1S/C35H46N6O6S/c1-22(2)18-28-33(44)39-29(19-24-9-12-26(47-5)13-10-24)35(46)40(4)23(3)32(43)36-15-7-17-41(16-6-8-31(42)38-28)34(45)25-11-14-27-30(20-25)48-21-37-27/h9-14,20-23,28-29H,6-8,15-19H2,1-5H3,(H,36,43)(H,38,42)(H,39,44)/t23-,28+,29-/m0/s1.
What are the key properties of (2R,5S,8S)-14-(1,3-benzothiazole-6-carbonyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone?
(2R,5S,8S)-14-(1,3-benzothiazole-6-carbonyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone has a molecular weight of 678.86 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,8S)-14-(1,3-benzothiazole-6-carbonyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone is sourced from PubChem (CID 135103524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).