(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

C33H51N5O7 — CID 135095878

IUPAC(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
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@@H](CC(C)C)NC(=O)CCCN(C(=O)C3CCOCC3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1
InChIInChI=1S/C33H51N5O7/c1-22(2)20-27-31(41)36-28(21-24-9-11-26(44-5)12-10-24)33(43)37(4)23(3)30(40)34-15-7-17-38(16-6-8-29(39)35-27)32(42)25-13-18-45-19-14-25/h9-12,22-23,25,27-28H,6-8,13-21H2,1-5H3,(H,34,40)(H,35,39)(H,36,41)/t23-,27+,28-/m0/s1
InChIKeySSSMHDOXFURPLV-LBNPDIFZSA-N
MW629.80 g/mol
LogP1.66
Rot. Bonds6

About (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

(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 (PubChem CID 135095878) has the molecular formula C33H51N5O7 and a molecular weight of 629.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135095878
Molecular FormulaC33H51N5O7
Molecular Weight629.80 g/mol
Exact Mass629.38
IUPAC Name(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
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@@H](CC(C)C)NC(=O)CCCN(C(=O)C3CCOCC3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1
InChIInChI=1S/C33H51N5O7/c1-22(2)20-27-31(41)36-28(21-24-9-11-26(44-5)12-10-24)33(43)37(4)23(3)30(40)34-15-7-17-38(16-6-8-29(39)35-27)32(42)25-13-18-45-19-14-25/h9-12,22-23,25,27-28H,6-8,13-21H2,1-5H3,(H,34,40)(H,35,39)(H,36,41)/t23-,27+,28-/m0/s1
InChIKeySSSMHDOXFURPLV-LBNPDIFZSA-N
XLogP1.66
TPSA146.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.80
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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)-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
trans-(2S,5S)-11-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135091301
trans-(2S,5S)-11-(2-methoxyacetyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135099328
(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
(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-(3-benzylsulfanylpropanoyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135105869
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)-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
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
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
formic acid;4-[[(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3,6,15-trioxo-1,4,7,11-tetrazacyclopentadec-11-yl]methyl]-1H-pyrrole-2-carbonitrile
CID 154917114

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C[C@@H]2NC(=O)[C@@H](CC(C)C)NC(=O)CCCN(C(=O)C3CCOCC3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1.
What is the InChIKey of (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?
The InChIKey is SSSMHDOXFURPLV-LBNPDIFZSA-N. The full InChI is InChI=1S/C33H51N5O7/c1-22(2)20-27-31(41)36-28(21-24-9-11-26(44-5)12-10-24)33(43)37(4)23(3)30(40)34-15-7-17-38(16-6-8-29(39)35-27)32(42)25-13-18-45-19-14-25/h9-12,22-23,25,27-28H,6-8,13-21H2,1-5H3,(H,34,40)(H,35,39)(H,36,41)/t23-,27+,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 629.80 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135095878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).