(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

C36H56N6O6 — CID 177453711

IUPAC(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
SMILESCC[C@H](C)C1NC(=O)C(CC(C)C)N(C)C(=O)[C@@H]2CCCCN2C(=O)c2ccccc2NC(=O)C(C(C)C)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C36H56N6O6/c1-10-23(8)30-34(46)39-29(22(6)7)33(45)38-28(21(4)5)32(44)37-25-16-12-11-15-24(25)35(47)42-18-14-13-17-26(42)36(48)41(9)27(19-20(2)3)31(43)40-30/h11-12,15-16,20-23,26-30H,10,13-14,17-19H2,1-9H3,(H,37,44)(H,38,45)(H,39,46)(H,40,43)/t23-,26-,27?,28?,29-,30?/m0/s1
InChIKeyFXRKLHMJABEIEB-HUJMWOPTSA-N
MW668.88 g/mol
LogP3.32
Rot. Bonds6

About (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

(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 (PubChem CID 177453711) has the molecular formula C36H56N6O6 and a molecular weight of 668.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177453711
Molecular FormulaC36H56N6O6
Molecular Weight668.88 g/mol
Exact Mass668.43
IUPAC Name(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
SMILESCC[C@H](C)C1NC(=O)C(CC(C)C)N(C)C(=O)[C@@H]2CCCCN2C(=O)c2ccccc2NC(=O)C(C(C)C)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C36H56N6O6/c1-10-23(8)30-34(46)39-29(22(6)7)33(45)38-28(21(4)5)32(44)37-25-16-12-11-15-24(25)35(47)42-18-14-13-17-26(42)36(48)41(9)27(19-20(2)3)31(43)40-30/h11-12,15-16,20-23,26-30H,10,13-14,17-19H2,1-9H3,(H,37,44)(H,38,45)(H,39,46)(H,40,43)/t23-,26-,27?,28?,29-,30?/m0/s1
InChIKeyFXRKLHMJABEIEB-HUJMWOPTSA-N
XLogP3.32
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.88
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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,6S,9S,12S,15S,18S,21S,24S)-21-benzyl-7,13,16,18,22-pentamethyl-6,12-bis(2-methylpropyl)-3,9,15-tri(propan-2-yl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
CID 164627299
(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
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
(3S,9S,12S,15S)-9,12-bis[(2S)-butan-2-yl]-1,7,10,13-tetrazatricyclo[13.3.0.03,7]octadecane-2,8,11,14-tetrone
CID 163017124
(3S,9S,12S,15S,18S,21S,24S,27R,30S)-24-benzyl-15,18-bis[(2S)-butan-2-yl]-27-[(4-hydroxyphenyl)methyl]-12,21-bis(2-methylpropyl)-9-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 10748616

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)C1NC(=O)C(CC(C)C)N(C)C(=O)[C@@H]2CCCCN2C(=O)c2ccccc2NC(=O)C(C(C)C)NC(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of (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?
The InChIKey is FXRKLHMJABEIEB-HUJMWOPTSA-N. The full InChI is InChI=1S/C36H56N6O6/c1-10-23(8)30-34(46)39-29(22(6)7)33(45)38-28(21(4)5)32(44)37-25-16-12-11-15-24(25)35(47)42-18-14-13-17-26(42)36(48)41(9)27(19-20(2)3)31(43)40-30/h11-12,15-16,20-23,26-30H,10,13-14,17-19H2,1-9H3,(H,37,44)(H,38,45)(H,39,46)(H,40,43)/t23-,26-,27?,28?,29-,30?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 668.88 g/mol, XLogP of 3.32, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177453711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).