(23R)-11-benzyl-23-butan-2-yl-20-(1-hydroxyethyl)-4-methyl-6,25-dithia-3,10,13,19,27,28-hexazatetracyclo[22.2.1.15,8.013,17]octacosa-5(28),7,24(27)-triene-2,9,12,18,21-pentone

C34H44N6O6S2 — CID 135177986

IUPAC(23R)-11-benzyl-23-butan-2-yl-20-(1-hydroxyethyl)-4-methyl-6,25-dithia-3,10,13,19,27,28-hexazatetracyclo[22.2.1.15,8.013,17]octacosa-5(28),7,24(27)-triene-2,9,12,18,21-pentone
SMILESCCC(C)[C@H]1CC(=O)C(C(C)O)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)c2csc(n2)C(C)NC(=O)C2CSC1=N2
InChIInChI=1S/C34H44N6O6S2/c1-5-18(2)22-15-27(42)28(20(4)41)39-31(45)26-12-9-13-40(26)34(46)23(14-21-10-7-6-8-11-21)36-30(44)25-16-47-32(37-25)19(3)35-29(43)24-17-48-33(22)38-24/h6-8,10-11,16,18-20,22-24,26,28,41H,5,9,12-15,17H2,1-4H3,(H,35,43)(H,36,44)(H,39,45)/t18?,19?,20?,22-,23?,24?,26?,28?/m1/s1
InChIKeyVGSVUEFIKVNTQX-WPYQCOHKSA-N
MW696.90 g/mol
LogP2.67
Rot. Bonds5

About (23R)-11-benzyl-23-butan-2-yl-20-(1-hydroxyethyl)-4-methyl-6,25-dithia-3,10,13,19,27,28-hexazatetracyclo[22.2.1.15,8.013,17]octacosa-5(28),7,24(27)-triene-2,9,12,18,21-pentone

(23R)-11-benzyl-23-butan-2-yl-20-(1-hydroxyethyl)-4-methyl-6,25-dithia-3,10,13,19,27,28-hexazatetracyclo[22.2.1.15,8.013,17]octacosa-5(28),7,24(27)-triene-2,9,12,18,21-pentone (PubChem CID 135177986) has the molecular formula C34H44N6O6S2 and a molecular weight of 696.90 g/mol. Its IUPAC name is (23R)-11-benzyl-23-butan-2-yl-20-(1-hydroxyethyl)-4-methyl-6,25-dithia-3,10,13,19,27,28-hexazatetracyclo[22.2.1.15,8.013,17]octacosa-5(28),7,24(27)-triene-2,9,12,18,21-pentone.

Molecular Properties

Compound Name(23R)-11-benzyl-23-butan-2-yl-20-(1-hydroxyethyl)-4-methyl-6,25-dithia-3,10,13,19,27,28-hexazatetracyclo[22.2.1.15,8.013,17]octacosa-5(28),7,24(27)-triene-2,9,12,18,21-pentone
PubChem CID135177986
Molecular FormulaC34H44N6O6S2
Molecular Weight696.90 g/mol
Exact Mass696.28
IUPAC Name(23R)-11-benzyl-23-butan-2-yl-20-(1-hydroxyethyl)-4-methyl-6,25-dithia-3,10,13,19,27,28-hexazatetracyclo[22.2.1.15,8.013,17]octacosa-5(28),7,24(27)-triene-2,9,12,18,21-pentone
SMILESCCC(C)[C@H]1CC(=O)C(C(C)O)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)c2csc(n2)C(C)NC(=O)C2CSC1=N2
InChIInChI=1S/C34H44N6O6S2/c1-5-18(2)22-15-27(42)28(20(4)41)39-31(45)26-12-9-13-40(26)34(46)23(14-21-10-7-6-8-11-21)36-30(44)25-16-47-32(37-25)19(3)35-29(43)24-17-48-33(22)38-24/h6-8,10-11,16,18-20,22-24,26,28,41H,5,9,12-15,17H2,1-4H3,(H,35,43)(H,36,44)(H,39,45)/t18?,19?,20?,22-,23?,24?,26?,28?/m1/s1
InChIKeyVGSVUEFIKVNTQX-WPYQCOHKSA-N
XLogP2.67
TPSA170.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.90
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (23R)-11-benzyl-23-butan-2-yl-20-(1-hydroxyethyl)-4-methyl-6,25-dithia-3,10,13,19,27,28-hexazatetracyclo[22.2.1.15,8.013,17]octacosa-5(28),7,24(27)-triene-2,9,12,18,21-pentone with MolForge

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Related Compounds

(4R,11S,17S,20S,23S)-4,11-dibenzyl-20-[(1S)-1-hydroxyethyl]-23-propan-2-yl-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraene-2,9,12,18,21-pentone
CID 11828756
(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
CID 163187961
(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
2-[23-butan-2-yl-13-(hydroxymethyl)-29-[(4-hydroxyphenyl)methyl]-16,26-bis(2-methylpropyl)-2,5,11,14,21,24,27-heptaoxo-18,31-dithia-3,6,12,15,22,25,28,33,34-nonazatetracyclo[28.2.1.117,20.06,10]tetratriaconta-1(32),17(34),30(33)-trien-4-yl]acetamide
CID 85263252
(2R,8S,15R,22S,25S,26R)-8-benzyl-15-[(2S)-butan-2-yl]-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
CID 162934846
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
CID 14542137
18-benzyl-4,7,11-trimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),7,12(23),14,19(22)-pentaene-2,9,16-trione
CID 76511398
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),14(30),21(29)-triene-7,10,17,24-tetrone
CID 3481243
(3S,12S,15S,21S,24S,27S)-12-benzyl-21-[(1S)-1-hydroxyethyl]-24-methyl-9-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontane-2,8,11,14,20,23,26-heptone
CID 162853382
(2S,8S,14S,17S,20R)-14-benzyl-5-[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-2,17-di(propan-2-yl)-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone
CID 162944045
14-benzyl-5-[1-(2-methylbut-3-en-2-yloxy)ethyl]-2,17-di(propan-2-yl)-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone
CID 74348993
(3S,6S,9S,12S)-3-benzyl-9-methyl-6-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 102296404

Frequently Asked Questions

What is the IUPAC name of (23R)-11-benzyl-23-butan-2-yl-20-(1-hydroxyethyl)-4-methyl-6,25-dithia-3,10,13,19,27,28-hexazatetracyclo[22.2.1.15,8.013,17]octacosa-5(28),7,24(27)-triene-2,9,12,18,21-pentone?
The IUPAC name of (23R)-11-benzyl-23-butan-2-yl-20-(1-hydroxyethyl)-4-methyl-6,25-dithia-3,10,13,19,27,28-hexazatetracyclo[22.2.1.15,8.013,17]octacosa-5(28),7,24(27)-triene-2,9,12,18,21-pentone (CID 135177986) is (23R)-11-benzyl-23-butan-2-yl-20-(1-hydroxyethyl)-4-methyl-6,25-dithia-3,10,13,19,27,28-hexazatetracyclo[22.2.1.15,8.013,17]octacosa-5(28),7,24(27)-triene-2,9,12,18,21-pentone.
What is the SMILES notation for (23R)-11-benzyl-23-butan-2-yl-20-(1-hydroxyethyl)-4-methyl-6,25-dithia-3,10,13,19,27,28-hexazatetracyclo[22.2.1.15,8.013,17]octacosa-5(28),7,24(27)-triene-2,9,12,18,21-pentone?
The canonical SMILES for (23R)-11-benzyl-23-butan-2-yl-20-(1-hydroxyethyl)-4-methyl-6,25-dithia-3,10,13,19,27,28-hexazatetracyclo[22.2.1.15,8.013,17]octacosa-5(28),7,24(27)-triene-2,9,12,18,21-pentone is CCC(C)[C@H]1CC(=O)C(C(C)O)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)c2csc(n2)C(C)NC(=O)C2CSC1=N2.
What is the InChIKey of (23R)-11-benzyl-23-butan-2-yl-20-(1-hydroxyethyl)-4-methyl-6,25-dithia-3,10,13,19,27,28-hexazatetracyclo[22.2.1.15,8.013,17]octacosa-5(28),7,24(27)-triene-2,9,12,18,21-pentone?
The InChIKey is VGSVUEFIKVNTQX-WPYQCOHKSA-N. The full InChI is InChI=1S/C34H44N6O6S2/c1-5-18(2)22-15-27(42)28(20(4)41)39-31(45)26-12-9-13-40(26)34(46)23(14-21-10-7-6-8-11-21)36-30(44)25-16-47-32(37-25)19(3)35-29(43)24-17-48-33(22)38-24/h6-8,10-11,16,18-20,22-24,26,28,41H,5,9,12-15,17H2,1-4H3,(H,35,43)(H,36,44)(H,39,45)/t18?,19?,20?,22-,23?,24?,26?,28?/m1/s1.
What are the key properties of (23R)-11-benzyl-23-butan-2-yl-20-(1-hydroxyethyl)-4-methyl-6,25-dithia-3,10,13,19,27,28-hexazatetracyclo[22.2.1.15,8.013,17]octacosa-5(28),7,24(27)-triene-2,9,12,18,21-pentone?
(23R)-11-benzyl-23-butan-2-yl-20-(1-hydroxyethyl)-4-methyl-6,25-dithia-3,10,13,19,27,28-hexazatetracyclo[22.2.1.15,8.013,17]octacosa-5(28),7,24(27)-triene-2,9,12,18,21-pentone has a molecular weight of 696.90 g/mol, XLogP of 2.67, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (23R)-11-benzyl-23-butan-2-yl-20-(1-hydroxyethyl)-4-methyl-6,25-dithia-3,10,13,19,27,28-hexazatetracyclo[22.2.1.15,8.013,17]octacosa-5(28),7,24(27)-triene-2,9,12,18,21-pentone is sourced from PubChem (CID 135177986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).