(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

C36H45N5O6S — CID 169415326

IUPAC(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
SMILESCOc1ccc(C[C@@H]2NC(=O)c3ccc(OC)c(c3)CCCNC(=O)CN(C(=O)CSc3ccccn3)C[C@H](CC(C)C)NC2=O)cc1
InChIInChI=1S/C36H45N5O6S/c1-24(2)18-28-21-41(34(43)23-48-33-9-5-6-16-38-33)22-32(42)37-17-7-8-26-20-27(12-15-31(26)47-4)35(44)40-30(36(45)39-28)19-25-10-13-29(46-3)14-11-25/h5-6,9-16,20,24,28,30H,7-8,17-19,21-23H2,1-4H3,(H,37,42)(H,39,45)(H,40,44)/t28-,30-/m0/s1
InChIKeyUXOQQEBEIUEQJI-JDXGNMNLSA-N
MW675.85 g/mol
LogP3.65
Rot. Bonds9

About (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

(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 (PubChem CID 169415326) has the molecular formula C36H45N5O6S and a molecular weight of 675.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169415326
Molecular FormulaC36H45N5O6S
Molecular Weight675.85 g/mol
Exact Mass675.31
IUPAC Name(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
SMILESCOc1ccc(C[C@@H]2NC(=O)c3ccc(OC)c(c3)CCCNC(=O)CN(C(=O)CSc3ccccn3)C[C@H](CC(C)C)NC2=O)cc1
InChIInChI=1S/C36H45N5O6S/c1-24(2)18-28-21-41(34(43)23-48-33-9-5-6-16-38-33)22-32(42)37-17-7-8-26-20-27(12-15-31(26)47-4)35(44)40-30(36(45)39-28)19-25-10-13-29(46-3)14-11-25/h5-6,9-16,20,24,28,30H,7-8,17-19,21-23H2,1-4H3,(H,37,42)(H,39,45)(H,40,44)/t28-,30-/m0/s1
InChIKeyUXOQQEBEIUEQJI-JDXGNMNLSA-N
XLogP3.65
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.85
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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]-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]-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
(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
(12R,15R,18S)-8-[3-(3,4-dimethoxyphenyl)propanoyl]-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone
CID 137341092
(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
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 7753218
(4R,7S,10R)-4-benzyl-10-methyl-7-(2-methylpropyl)-17-(5-methylpyrazine-2-carbonyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135119256
(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
(4R,7S,10R)-4-benzyl-17-(cyclopropanecarbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135104323
(4R,7S,10R)-4-benzyl-10-methyl-7-(2-methylpropyl)-17-[3-(2-oxopiperidin-1-yl)propanoyl]-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135095161

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C[C@@H]2NC(=O)c3ccc(OC)c(c3)CCCNC(=O)CN(C(=O)CSc3ccccn3)C[C@H](CC(C)C)NC2=O)cc1.
What is the InChIKey of (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?
The InChIKey is UXOQQEBEIUEQJI-JDXGNMNLSA-N. The full InChI is InChI=1S/C36H45N5O6S/c1-24(2)18-28-21-41(34(43)23-48-33-9-5-6-16-38-33)22-32(42)37-17-7-8-26-20-27(12-15-31(26)47-4)35(44)40-30(36(45)39-28)19-25-10-13-29(46-3)14-11-25/h5-6,9-16,20,24,28,30H,7-8,17-19,21-23H2,1-4H3,(H,37,42)(H,39,45)(H,40,44)/t28-,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 675.85 g/mol, XLogP of 3.65, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169415326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).