(19R,22S,23R,27S,28R)-10-chloro-23-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one

C39H55ClN4O6S — CID 142537761

IUPAC(19R,22S,23R,27S,28R)-10-chloro-23-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
SMILESCOCCN1CCN(C[C@@H]2CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c3ccc4c(c3)N(CCCCc3cc(Cl)ccc3CO4)C[C@@H]3CC[C@@H]23)CC1=O
InChIInChI=1S/C39H55ClN4O6S/c1-27-7-6-9-31(23-42-17-18-43(19-20-49-3)38(45)25-42)35-14-11-32(35)24-44-16-5-4-8-29-21-34(40)13-10-33(29)26-50-37-15-12-30(22-36(37)44)39(46)41-51(47,48)28(27)2/h10,12-13,15,21-22,27-28,31-32,35H,4-9,11,14,16-20,23-26H2,1-3H3,(H,41,46)/t27-,28+,31-,32-,35-/m0/s1
InChIKeyKKBTWESGBIKKBK-IORQOTMLSA-N
MW743.41 g/mol
LogP5.76
Rot. Bonds5

About (19R,22S,23R,27S,28R)-10-chloro-23-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one

(19R,22S,23R,27S,28R)-10-chloro-23-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one (PubChem CID 142537761) has the molecular formula C39H55ClN4O6S and a molecular weight of 743.41 g/mol. Its IUPAC name is (19R,22S,23R,27S,28R)-10-chloro-23-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one.

Molecular Properties

Compound Name(19R,22S,23R,27S,28R)-10-chloro-23-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
PubChem CID142537761
Molecular FormulaC39H55ClN4O6S
Molecular Weight743.41 g/mol
Exact Mass742.35
IUPAC Name(19R,22S,23R,27S,28R)-10-chloro-23-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
SMILESCOCCN1CCN(C[C@@H]2CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c3ccc4c(c3)N(CCCCc3cc(Cl)ccc3CO4)C[C@@H]3CC[C@@H]23)CC1=O
InChIInChI=1S/C39H55ClN4O6S/c1-27-7-6-9-31(23-42-17-18-43(19-20-49-3)38(45)25-42)35-14-11-32(35)24-44-16-5-4-8-29-21-34(40)13-10-33(29)26-50-37-15-12-30(22-36(37)44)39(46)41-51(47,48)28(27)2/h10,12-13,15,21-22,27-28,31-32,35H,4-9,11,14,16-20,23-26H2,1-3H3,(H,41,46)/t27-,28+,31-,32-,35-/m0/s1
InChIKeyKKBTWESGBIKKBK-IORQOTMLSA-N
XLogP5.76
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.41
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (19R,22S,23R,27S,28R)-10-chloro-23-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one with MolForge

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Related Compounds

(19R,22R,27S,28R)-10-chloro-23-hydroxy-23-[[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]methyl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
CID 174035249
(19R,22S,23S,27S,28R)-23-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-10-chloro-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
CID 142537890
(19R,22S,23S,27S,28R)-23-[[(9aS)-2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-10-chloro-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
CID 142537693
(19R,22R,23R,24E,27S,28R)-10-chloro-23-methoxy-23-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-31-one
CID 142444199
(3'R,4S,6'S,7'R,11'S,12'R)-7'-[[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'S,7'S,11'S,12'R)-7-chloro-7'-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'S,7'R,11'S,12'R)-7-chloro-7'-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 160774334
(19R,22R,23R,27S,28R)-10-chloro-23-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
CID 142532522
(19R,22R,23S,27S,28R)-10-chloro-23-[5-(dimethylamino)-5-(hydroxymethyl)-1,3-dioxan-2-yl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
CID 142532727
(19R,22R,23S,27S,28R)-10-chloro-23-[5-(3-hydroxyazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
CID 142532528
(19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-23-[[2-methoxyethyl(methyl)amino]methyl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
CID 148589955
(19R,22S,23S)-23-[[(9aR)-2-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-10-chloro-28-methyl-27-methylidene-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
CID 142537847
(19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-23-[[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]methyl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
CID 149403060
(7'R)-7-chloro-7'-(methoxymethyl)-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 142537833

Frequently Asked Questions

What is the IUPAC name of (19R,22S,23R,27S,28R)-10-chloro-23-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one?
The IUPAC name of (19R,22S,23R,27S,28R)-10-chloro-23-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one (CID 142537761) is (19R,22S,23R,27S,28R)-10-chloro-23-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one.
What is the SMILES notation for (19R,22S,23R,27S,28R)-10-chloro-23-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one?
The canonical SMILES for (19R,22S,23R,27S,28R)-10-chloro-23-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one is COCCN1CCN(C[C@@H]2CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c3ccc4c(c3)N(CCCCc3cc(Cl)ccc3CO4)C[C@@H]3CC[C@@H]23)CC1=O.
What is the InChIKey of (19R,22S,23R,27S,28R)-10-chloro-23-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one?
The InChIKey is KKBTWESGBIKKBK-IORQOTMLSA-N. The full InChI is InChI=1S/C39H55ClN4O6S/c1-27-7-6-9-31(23-42-17-18-43(19-20-49-3)38(45)25-42)35-14-11-32(35)24-44-16-5-4-8-29-21-34(40)13-10-33(29)26-50-37-15-12-30(22-36(37)44)39(46)41-51(47,48)28(27)2/h10,12-13,15,21-22,27-28,31-32,35H,4-9,11,14,16-20,23-26H2,1-3H3,(H,41,46)/t27-,28+,31-,32-,35-/m0/s1.
What are the key properties of (19R,22S,23R,27S,28R)-10-chloro-23-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one?
(19R,22S,23R,27S,28R)-10-chloro-23-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one has a molecular weight of 743.41 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (19R,22S,23R,27S,28R)-10-chloro-23-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one is sourced from PubChem (CID 142537761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).