(11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-21-ethyl-17-methyl-20-(2-methylpropyl)-14-propan-2-yl-1,9,12,15,18,21-hexazatricyclo[21.4.0.03,8]heptacosa-3,5,7-triene-2,10,13,16,19,22-hexone

C35H54N6O6 — CID 177460749

IUPAC(11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-21-ethyl-17-methyl-20-(2-methylpropyl)-14-propan-2-yl-1,9,12,15,18,21-hexazatricyclo[21.4.0.03,8]heptacosa-3,5,7-triene-2,10,13,16,19,22-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)C(C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(CC)C(=O)[C@@H]2CCCCN2C(=O)c2ccccc2NC1=O
InChIInChI=1S/C35H54N6O6/c1-9-22(7)29-33(45)37-25-16-12-11-15-24(25)34(46)41-18-14-13-17-26(41)35(47)40(10-2)27(19-20(3)4)31(43)36-23(8)30(42)38-28(21(5)6)32(44)39-29/h11-12,15-16,20-23,26-29H,9-10,13-14,17-19H2,1-8H3,(H,36,43)(H,37,45)(H,38,42)(H,39,44)/t22-,23-,26-,27-,28?,29-/m0/s1
InChIKeyRHQLAGOMTLIUHG-LBHGFHSNSA-N
MW654.85 g/mol
LogP3.07
Rot. Bonds6

About (11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-21-ethyl-17-methyl-20-(2-methylpropyl)-14-propan-2-yl-1,9,12,15,18,21-hexazatricyclo[21.4.0.03,8]heptacosa-3,5,7-triene-2,10,13,16,19,22-hexone

(11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-21-ethyl-17-methyl-20-(2-methylpropyl)-14-propan-2-yl-1,9,12,15,18,21-hexazatricyclo[21.4.0.03,8]heptacosa-3,5,7-triene-2,10,13,16,19,22-hexone (PubChem CID 177460749) has the molecular formula C35H54N6O6 and a molecular weight of 654.85 g/mol. Its IUPAC name is (11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-21-ethyl-17-methyl-20-(2-methylpropyl)-14-propan-2-yl-1,9,12,15,18,21-hexazatricyclo[21.4.0.03,8]heptacosa-3,5,7-triene-2,10,13,16,19,22-hexone.

Molecular Properties

Compound Name(11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-21-ethyl-17-methyl-20-(2-methylpropyl)-14-propan-2-yl-1,9,12,15,18,21-hexazatricyclo[21.4.0.03,8]heptacosa-3,5,7-triene-2,10,13,16,19,22-hexone
PubChem CID177460749
Molecular FormulaC35H54N6O6
Molecular Weight654.85 g/mol
Exact Mass654.41
IUPAC Name(11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-21-ethyl-17-methyl-20-(2-methylpropyl)-14-propan-2-yl-1,9,12,15,18,21-hexazatricyclo[21.4.0.03,8]heptacosa-3,5,7-triene-2,10,13,16,19,22-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)C(C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(CC)C(=O)[C@@H]2CCCCN2C(=O)c2ccccc2NC1=O
InChIInChI=1S/C35H54N6O6/c1-9-22(7)29-33(45)37-25-16-12-11-15-24(25)34(46)41-18-14-13-17-26(41)35(47)40(10-2)27(19-20(3)4)31(43)36-23(8)30(42)38-28(21(5)6)32(44)39-29/h11-12,15-16,20-23,26-29H,9-10,13-14,17-19H2,1-8H3,(H,36,43)(H,37,45)(H,38,42)(H,39,44)/t22-,23-,26-,27-,28?,29-/m0/s1
InChIKeyRHQLAGOMTLIUHG-LBHGFHSNSA-N
XLogP3.07
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.85
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-21-ethyl-17-methyl-20-(2-methylpropyl)-14-propan-2-yl-1,9,12,15,18,21-hexazatricyclo[21.4.0.03,8]heptacosa-3,5,7-triene-2,10,13,16,19,22-hexone with MolForge

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Related Compounds

(14S,23S)-17-[(2S)-butan-2-yl]-21-methyl-20-(2-methylpropyl)-11,14-di(propan-2-yl)-1,9,12,15,18,21-hexazatricyclo[21.4.0.03,8]heptacosa-3,5,7-triene-2,10,13,16,19,22-hexone
CID 177453711
(7S,10R,13R,16S)-10-benzyl-9,13-dimethyl-16-(2-methylpropyl)-3,9,12,15,18-pentazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-triene-2,8,11,14,17-pentone
CID 177446429
(3S,6R,9S,12S,15S)-12-benzyl-6-butan-2-yl-13-methyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
CID 71591638
(3S,9S,15S,18S,21S,24S,27S,30S,33S)-30,33-dibenzyl-21,24-bis[(2S)-butan-2-yl]-18,27-bis(2-methylpropyl)-15-propan-2-yl-1,7,13,16,19,22,25,28,31-nonazatetracyclo[29.2.2.03,7.09,13]pentatriacontane-2,8,14,17,20,23,26,29,32-nonone
CID 54578040
(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
10,22-di(butan-2-yl)-16-(1-hydroxyethyl)-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptazatricyclo[23.4.0.04,8]nonacosa-1(29),25,27-triene-3,9,12,15,18,21,24-heptone
CID 78128187
(4S,10S,13S,16S,19S,22R)-22-butan-2-yl-10-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptazatricyclo[23.4.0.04,8]nonacosa-1(29),25,27-triene-3,9,12,15,18,21,24-heptone
CID 139586550
21-benzyl-24-butan-2-yl-3-(2-methylpropyl)-12-propan-2-yl-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone
CID 74959286
(3S,9S,12S,15S,18S,21R,24S,27S,30S)-24,27-dibenzyl-9,18-bis[(2S)-butan-2-yl]-12-(2-methylpropyl)-15-(2-methylsulfanylethyl)-21-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone
CID 163095840
(3S,6S,9S,12S,15S,18S)-3,15-dibenzyl-9-[(2S)-butan-2-yl]-6,12-bis(2-methylpropyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 10240433
(3S,9R,12S,15S,21S,27R,30R,33R,36S)-33-benzyl-36-[(2R)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-9,30-di(propan-2-yl)-1,7,10,13,19,25,28,31,34,37-decazapentacyclo[37.3.0.03,7.015,19.021,25]dotetracontane-2,8,11,14,20,26,29,32,35,38-decone
CID 102352520
(3S,9S,12S,15S,21S,27S,30S,33S,36R,39S)-33-benzyl-9,36-di(butan-2-yl)-12-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-30-propan-2-yl-1,7,10,13,19,25,28,31,34,37-decazapentacyclo[37.3.0.03,7.015,19.021,25]dotetracontane-2,8,11,14,20,26,29,32,35,38-decone
CID 141291160

Frequently Asked Questions

What is the IUPAC name of (11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-21-ethyl-17-methyl-20-(2-methylpropyl)-14-propan-2-yl-1,9,12,15,18,21-hexazatricyclo[21.4.0.03,8]heptacosa-3,5,7-triene-2,10,13,16,19,22-hexone?
The IUPAC name of (11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-21-ethyl-17-methyl-20-(2-methylpropyl)-14-propan-2-yl-1,9,12,15,18,21-hexazatricyclo[21.4.0.03,8]heptacosa-3,5,7-triene-2,10,13,16,19,22-hexone (CID 177460749) is (11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-21-ethyl-17-methyl-20-(2-methylpropyl)-14-propan-2-yl-1,9,12,15,18,21-hexazatricyclo[21.4.0.03,8]heptacosa-3,5,7-triene-2,10,13,16,19,22-hexone.
What is the SMILES notation for (11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-21-ethyl-17-methyl-20-(2-methylpropyl)-14-propan-2-yl-1,9,12,15,18,21-hexazatricyclo[21.4.0.03,8]heptacosa-3,5,7-triene-2,10,13,16,19,22-hexone?
The canonical SMILES for (11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-21-ethyl-17-methyl-20-(2-methylpropyl)-14-propan-2-yl-1,9,12,15,18,21-hexazatricyclo[21.4.0.03,8]heptacosa-3,5,7-triene-2,10,13,16,19,22-hexone is CC[C@H](C)[C@@H]1NC(=O)C(C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(CC)C(=O)[C@@H]2CCCCN2C(=O)c2ccccc2NC1=O.
What is the InChIKey of (11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-21-ethyl-17-methyl-20-(2-methylpropyl)-14-propan-2-yl-1,9,12,15,18,21-hexazatricyclo[21.4.0.03,8]heptacosa-3,5,7-triene-2,10,13,16,19,22-hexone?
The InChIKey is RHQLAGOMTLIUHG-LBHGFHSNSA-N. The full InChI is InChI=1S/C35H54N6O6/c1-9-22(7)29-33(45)37-25-16-12-11-15-24(25)34(46)41-18-14-13-17-26(41)35(47)40(10-2)27(19-20(3)4)31(43)36-23(8)30(42)38-28(21(5)6)32(44)39-29/h11-12,15-16,20-23,26-29H,9-10,13-14,17-19H2,1-8H3,(H,36,43)(H,37,45)(H,38,42)(H,39,44)/t22-,23-,26-,27-,28?,29-/m0/s1.
What are the key properties of (11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-21-ethyl-17-methyl-20-(2-methylpropyl)-14-propan-2-yl-1,9,12,15,18,21-hexazatricyclo[21.4.0.03,8]heptacosa-3,5,7-triene-2,10,13,16,19,22-hexone?
(11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-21-ethyl-17-methyl-20-(2-methylpropyl)-14-propan-2-yl-1,9,12,15,18,21-hexazatricyclo[21.4.0.03,8]heptacosa-3,5,7-triene-2,10,13,16,19,22-hexone has a molecular weight of 654.85 g/mol, XLogP of 3.07, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-21-ethyl-17-methyl-20-(2-methylpropyl)-14-propan-2-yl-1,9,12,15,18,21-hexazatricyclo[21.4.0.03,8]heptacosa-3,5,7-triene-2,10,13,16,19,22-hexone is sourced from PubChem (CID 177460749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).