(1S,4R,14S,17S,20R)-17-benzyl-4-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-20-methyl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-5(22),7,18(21)-triene-2,9,12,15-tetrone

C28H36N6O6S — CID 156580602

IUPAC(1S,4R,14S,17S,20R)-17-benzyl-4-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-20-methyl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-5(22),7,18(21)-triene-2,9,12,15-tetrone
SMILESCC[C@H](C)[C@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)c2csc1n2
InChIInChI=1S/C28H36N6O6S/c1-5-14(2)21-28-31-19(13-41-28)24(37)29-12-20(36)32-22(15(3)35)25(38)30-18(11-17-9-7-6-8-10-17)27-34-23(16(4)40-27)26(39)33-21/h6-10,13-16,18,21-23,35H,5,11-12H2,1-4H3,(H,29,37)(H,30,38)(H,32,36)(H,33,39)/t14-,15+,16+,18-,21+,22-,23-/m0/s1
InChIKeyQKBDCVSHWVPQHK-UGLXWSDTSA-N
MW584.70 g/mol
LogP0.87
Rot. Bonds5

About (1S,4R,14S,17S,20R)-17-benzyl-4-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-20-methyl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-5(22),7,18(21)-triene-2,9,12,15-tetrone

(1S,4R,14S,17S,20R)-17-benzyl-4-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-20-methyl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-5(22),7,18(21)-triene-2,9,12,15-tetrone (PubChem CID 156580602) has the molecular formula C28H36N6O6S and a molecular weight of 584.70 g/mol. Its IUPAC name is (1S,4R,14S,17S,20R)-17-benzyl-4-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-20-methyl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-5(22),7,18(21)-triene-2,9,12,15-tetrone.

Molecular Properties

Compound Name(1S,4R,14S,17S,20R)-17-benzyl-4-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-20-methyl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-5(22),7,18(21)-triene-2,9,12,15-tetrone
PubChem CID156580602
Molecular FormulaC28H36N6O6S
Molecular Weight584.70 g/mol
Exact Mass584.24
IUPAC Name(1S,4R,14S,17S,20R)-17-benzyl-4-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-20-methyl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-5(22),7,18(21)-triene-2,9,12,15-tetrone
SMILESCC[C@H](C)[C@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)c2csc1n2
InChIInChI=1S/C28H36N6O6S/c1-5-14(2)21-28-31-19(13-41-28)24(37)29-12-20(36)32-22(15(3)35)25(38)30-18(11-17-9-7-6-8-10-17)27-34-23(16(4)40-27)26(39)33-21/h6-10,13-16,18,21-23,35H,5,11-12H2,1-4H3,(H,29,37)(H,30,38)(H,32,36)(H,33,39)/t14-,15+,16+,18-,21+,22-,23-/m0/s1
InChIKeyQKBDCVSHWVPQHK-UGLXWSDTSA-N
XLogP0.87
TPSA171.11 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.70
LogP ≤ 50.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (1S,4R,14S,17S,20R)-17-benzyl-4-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-20-methyl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-5(22),7,18(21)-triene-2,9,12,15-tetrone with MolForge

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Related Compounds

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(2R,8S,11S,12R,15S,18R,24S)-8,24-dibenzyl-15-butan-2-yl-12-methyl-13-oxa-29-thia-6,9,16,22,25,30,31-heptazapentacyclo[25.2.1.111,14.02,6.018,22]hentriaconta-1(30),14(31),27-triene-7,10,17,23,26-pentone
CID 10010382
8,15-dibenzyl-26-methyl-22-propan-2-yl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone
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15-benzyl-6-butan-2-yl-9-(1-hydroxyethyl)-3-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
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2-[(4R,11R,14S,30S,33S,36S)-33-benzyl-11-[(4-hydroxyphenyl)methyl]-4-(2-methylpropyl)-2,9,12,19,22,25,28,31,34-nonaoxo-30,36-di(propan-2-yl)-6,16,38-trithia-3,10,13,20,23,26,29,32,35,40,41,42-dodecazatetracyclo[35.2.1.15,8.115,18]dotetraconta-1(39),5(42),7,15(41),17,37(40)-hexaen-14-yl]acetamide
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(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S)-33-benzyl-21-[(2S)-butan-2-yl]-12,27-bis[(1R)-1-hydroxyethyl]-3,6,9,18,30-pentakis(hydroxymethyl)-15,24-bis[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
CID 177381679
(4S,8R,11R,18S)-4-benzyl-18-[(2S)-butan-2-yl]-11-methyl-6,13-dioxa-20-thia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione
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(4R,8R,11S,18R)-4-benzyl-18-[(2S)-butan-2-yl]-11-methyl-6,13-dioxa-20-thia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione
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(2S,8S,15S,18S,22R,25S,26R)-8,15-dibenzyl-26-methyl-22-propan-2-yl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),21(29)-tetraene-7,10,17,24-tetrone
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Frequently Asked Questions

What is the IUPAC name of (1S,4R,14S,17S,20R)-17-benzyl-4-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-20-methyl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-5(22),7,18(21)-triene-2,9,12,15-tetrone?
The IUPAC name of (1S,4R,14S,17S,20R)-17-benzyl-4-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-20-methyl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-5(22),7,18(21)-triene-2,9,12,15-tetrone (CID 156580602) is (1S,4R,14S,17S,20R)-17-benzyl-4-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-20-methyl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-5(22),7,18(21)-triene-2,9,12,15-tetrone.
What is the SMILES notation for (1S,4R,14S,17S,20R)-17-benzyl-4-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-20-methyl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-5(22),7,18(21)-triene-2,9,12,15-tetrone?
The canonical SMILES for (1S,4R,14S,17S,20R)-17-benzyl-4-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-20-methyl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-5(22),7,18(21)-triene-2,9,12,15-tetrone is CC[C@H](C)[C@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)c2csc1n2.
What is the InChIKey of (1S,4R,14S,17S,20R)-17-benzyl-4-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-20-methyl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-5(22),7,18(21)-triene-2,9,12,15-tetrone?
The InChIKey is QKBDCVSHWVPQHK-UGLXWSDTSA-N. The full InChI is InChI=1S/C28H36N6O6S/c1-5-14(2)21-28-31-19(13-41-28)24(37)29-12-20(36)32-22(15(3)35)25(38)30-18(11-17-9-7-6-8-10-17)27-34-23(16(4)40-27)26(39)33-21/h6-10,13-16,18,21-23,35H,5,11-12H2,1-4H3,(H,29,37)(H,30,38)(H,32,36)(H,33,39)/t14-,15+,16+,18-,21+,22-,23-/m0/s1.
What are the key properties of (1S,4R,14S,17S,20R)-17-benzyl-4-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-20-methyl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-5(22),7,18(21)-triene-2,9,12,15-tetrone?
(1S,4R,14S,17S,20R)-17-benzyl-4-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-20-methyl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-5(22),7,18(21)-triene-2,9,12,15-tetrone has a molecular weight of 584.70 g/mol, XLogP of 0.87, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,14S,17S,20R)-17-benzyl-4-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-20-methyl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-5(22),7,18(21)-triene-2,9,12,15-tetrone is sourced from PubChem (CID 156580602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).