(4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-[(2-methoxypyrimidin-5-yl)methyl]-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione

C35H46N6O6 — CID 169414956

IUPAC(4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-[(2-methoxypyrimidin-5-yl)methyl]-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione
SMILESCOc1ccc(C[C@@H]2NC(=O)c3ccc(OC)c(c3)CCCNC(=O)CN(Cc3cnc(OC)nc3)C[C@H](CC(C)C)NC2=O)cc1
InChIInChI=1S/C35H46N6O6/c1-23(2)15-28-21-41(20-25-18-37-35(47-5)38-19-25)22-32(42)36-14-6-7-26-17-27(10-13-31(26)46-4)33(43)40-30(34(44)39-28)16-24-8-11-29(45-3)12-9-24/h8-13,17-19,23,28,30H,6-7,14-16,20-22H2,1-5H3,(H,36,42)(H,39,44)(H,40,43)/t28-,30-/m0/s1
InChIKeyVOXDYKUJFMAZBO-JDXGNMNLSA-N
MW646.79 g/mol
LogP2.94
Rot. Bonds9

About (4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-[(2-methoxypyrimidin-5-yl)methyl]-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione

(4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-[(2-methoxypyrimidin-5-yl)methyl]-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione (PubChem CID 169414956) has the molecular formula C35H46N6O6 and a molecular weight of 646.79 g/mol. Its IUPAC name is (4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-[(2-methoxypyrimidin-5-yl)methyl]-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione.

Molecular Properties

Compound Name(4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-[(2-methoxypyrimidin-5-yl)methyl]-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione
PubChem CID169414956
Molecular FormulaC35H46N6O6
Molecular Weight646.79 g/mol
Exact Mass646.35
IUPAC Name(4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-[(2-methoxypyrimidin-5-yl)methyl]-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione
SMILESCOc1ccc(C[C@@H]2NC(=O)c3ccc(OC)c(c3)CCCNC(=O)CN(Cc3cnc(OC)nc3)C[C@H](CC(C)C)NC2=O)cc1
InChIInChI=1S/C35H46N6O6/c1-23(2)15-28-21-41(20-25-18-37-35(47-5)38-19-25)22-32(42)36-14-6-7-26-17-27(10-13-31(26)46-4)33(43)40-30(34(44)39-28)16-24-8-11-29(45-3)12-9-24/h8-13,17-19,23,28,30H,6-7,14-16,20-22H2,1-5H3,(H,36,42)(H,39,44)(H,40,43)/t28-,30-/m0/s1
InChIKeyVOXDYKUJFMAZBO-JDXGNMNLSA-N
XLogP2.94
TPSA144.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.79
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-[(2-methoxypyrimidin-5-yl)methyl]-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione with MolForge

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Related Compounds

(4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-9-(2-pyridin-2-ylsulfanylacetyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione
CID 169415326
(4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carbonyl)-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione
CID 169420955
(4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-9-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione
CID 170503884
(4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-9-[4-(tetrazol-1-yl)benzoyl]-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione
CID 169413976
(4S,7S)-9-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-17-methoxy-4-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione
CID 169411636
(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(pyridin-2-ylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135090060
(14R,17S)-14-benzyl-8-[(3,4-dimethoxyphenyl)methyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137340170
(14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(pyridin-3-ylmethyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone
CID 154822233
(8S,15S)-15-benzyl-8-[(2S)-butan-2-yl]-21-methoxy-2-oxa-6,9,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,14,17-tetrone
CID 138807714
(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
(8S,15S)-15-benzyl-21-methoxy-8,9-dimethyl-2-oxa-6,9,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,14,17-tetrone
CID 137341610
(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

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-[(2-methoxypyrimidin-5-yl)methyl]-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione?
The IUPAC name of (4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-[(2-methoxypyrimidin-5-yl)methyl]-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione (CID 169414956) is (4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-[(2-methoxypyrimidin-5-yl)methyl]-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione.
What is the SMILES notation for (4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-[(2-methoxypyrimidin-5-yl)methyl]-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione?
The canonical SMILES for (4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-[(2-methoxypyrimidin-5-yl)methyl]-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione is COc1ccc(C[C@@H]2NC(=O)c3ccc(OC)c(c3)CCCNC(=O)CN(Cc3cnc(OC)nc3)C[C@H](CC(C)C)NC2=O)cc1.
What is the InChIKey of (4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-[(2-methoxypyrimidin-5-yl)methyl]-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione?
The InChIKey is VOXDYKUJFMAZBO-JDXGNMNLSA-N. The full InChI is InChI=1S/C35H46N6O6/c1-23(2)15-28-21-41(20-25-18-37-35(47-5)38-19-25)22-32(42)36-14-6-7-26-17-27(10-13-31(26)46-4)33(43)40-30(34(44)39-28)16-24-8-11-29(45-3)12-9-24/h8-13,17-19,23,28,30H,6-7,14-16,20-22H2,1-5H3,(H,36,42)(H,39,44)(H,40,43)/t28-,30-/m0/s1.
What are the key properties of (4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-[(2-methoxypyrimidin-5-yl)methyl]-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione?
(4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-[(2-methoxypyrimidin-5-yl)methyl]-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione has a molecular weight of 646.79 g/mol, XLogP of 2.94, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-[(2-methoxypyrimidin-5-yl)methyl]-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione is sourced from PubChem (CID 169414956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).