(19S,22S)-22-(2-methylpropyl)-2,4,6,8,15,21,24-heptazapentacyclo[24.3.1.13,7.19,13.015,19]dotriaconta-1(29),3(32),4,6,9,11,13(31),26(30),27-nonaene-20,23-dione

C29H35N7O2 — CID 59375707

IUPAC(19S,22S)-22-(2-methylpropyl)-2,4,6,8,15,21,24-heptazapentacyclo[24.3.1.13,7.19,13.015,19]dotriaconta-1(29),3(32),4,6,9,11,13(31),26(30),27-nonaene-20,23-dione
SMILESCC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2Cc2cccc(c2)Nc2cc(ncn2)Nc2cccc(c2)CNC1=O
InChIInChI=1S/C29H35N7O2/c1-19(2)12-24-28(37)30-16-20-6-3-8-22(13-20)33-26-15-27(32-18-31-26)34-23-9-4-7-21(14-23)17-36-11-5-10-25(36)29(38)35-24/h3-4,6-9,13-15,18-19,24-25H,5,10-12,16-17H2,1-2H3,(H,30,37)(H,35,38)(H2,31,32,33,34)/t24-,25-/m0/s1
InChIKeyTYXXNFYAMXUWHE-DQEYMECFSA-N
MW513.65 g/mol
LogP4.09
Rot. Bonds2

About (19S,22S)-22-(2-methylpropyl)-2,4,6,8,15,21,24-heptazapentacyclo[24.3.1.13,7.19,13.015,19]dotriaconta-1(29),3(32),4,6,9,11,13(31),26(30),27-nonaene-20,23-dione

(19S,22S)-22-(2-methylpropyl)-2,4,6,8,15,21,24-heptazapentacyclo[24.3.1.13,7.19,13.015,19]dotriaconta-1(29),3(32),4,6,9,11,13(31),26(30),27-nonaene-20,23-dione (PubChem CID 59375707) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is (19S,22S)-22-(2-methylpropyl)-2,4,6,8,15,21,24-heptazapentacyclo[24.3.1.13,7.19,13.015,19]dotriaconta-1(29),3(32),4,6,9,11,13(31),26(30),27-nonaene-20,23-dione.

Molecular Properties

Compound Name(19S,22S)-22-(2-methylpropyl)-2,4,6,8,15,21,24-heptazapentacyclo[24.3.1.13,7.19,13.015,19]dotriaconta-1(29),3(32),4,6,9,11,13(31),26(30),27-nonaene-20,23-dione
PubChem CID59375707
Molecular FormulaC29H35N7O2
Molecular Weight513.65 g/mol
Exact Mass513.29
IUPAC Name(19S,22S)-22-(2-methylpropyl)-2,4,6,8,15,21,24-heptazapentacyclo[24.3.1.13,7.19,13.015,19]dotriaconta-1(29),3(32),4,6,9,11,13(31),26(30),27-nonaene-20,23-dione
SMILESCC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2Cc2cccc(c2)Nc2cc(ncn2)Nc2cccc(c2)CNC1=O
InChIInChI=1S/C29H35N7O2/c1-19(2)12-24-28(37)30-16-20-6-3-8-22(13-20)33-26-15-27(32-18-31-26)34-23-9-4-7-21(14-23)17-36-11-5-10-25(36)29(38)35-24/h3-4,6-9,13-15,18-19,24-25H,5,10-12,16-17H2,1-2H3,(H,30,37)(H,35,38)(H2,31,32,33,34)/t24-,25-/m0/s1
InChIKeyTYXXNFYAMXUWHE-DQEYMECFSA-N
XLogP4.09
TPSA111.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (19S,22S)-22-(2-methylpropyl)-2,4,6,8,15,21,24-heptazapentacyclo[24.3.1.13,7.19,13.015,19]dotriaconta-1(29),3(32),4,6,9,11,13(31),26(30),27-nonaene-20,23-dione with MolForge

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Related Compounds

24-ethyl-2,4,6,8,15,21,24-heptazapentacyclo[24.3.1.13,7.19,13.015,19]dotriaconta-1(29),3(32),4,6,9,11,13(31),26(30),27-nonaen-20-one;methane
CID 159103116
(19S,22R)-29-methoxy-22-(methylsulfanylmethyl)-27-oxa-2,4,6,8,15,21,24-heptazapentacyclo[26.3.1.13,7.19,13.015,19]tetratriaconta-1(32),3,5,7(34),9,11,13(33),28,30-nonaene-20,23-dione
CID 143239587
(18S)-15-butyl-18-(2-methylsulfanylethyl)-2,4,6,8,15,17,20-heptazatetracyclo[20.3.1.13,7.19,13]octacosa-1(25),3(28),4,6,9,11,13(27),22(26),23-nonaene-16,19-dione
CID 143239554
(6S,9S,18S,21S)-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone
CID 15384512
(18S)-9-chloro-5,7,14,20,28-pentazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-19-one
CID 70804628
(16S)-10-benzyl-16-methyl-13-(2-methylpropyl)-2,9,12,15,18-pentazatricyclo[18.3.1.13,7]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-8,11,14,17-tetrone
CID 177390601
28-butan-2-yl-10-methyl-26-oxa-2,4,6,8,15,22-hexazapentacyclo[25.3.1.13,7.19,13.015,20]tritriaconta-1(31),3(33),4,6,9,11,13(32),27,29-nonaen-21-one
CID 143239578
(18S)-24-methyl-5,7,14,20,24,32-hexazapentacyclo[24.2.2.12,6.18,12.014,18]dotriaconta-1(29),2(32),3,5,8,10,12(31),26(30),27-nonaen-19-one
CID 70804620
(7S)-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one
CID 46894964
24-methyl-1,10,12,14,22,25,28-heptazapentacyclo[26.2.2.13,7.19,13.115,19]pentatriaconta-3,5,7(35),9(34),10,12,15,17,19(33)-nonaene-23,26-dione
CID 160713796
(3S,6S,9S,12S,18S,21S)-3-[(4-hydroxyphenyl)methyl]-6,9,12,18-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 10628986
(3R)-3-(2-methylpropyl)-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-2-one
CID 82396244

Frequently Asked Questions

What is the IUPAC name of (19S,22S)-22-(2-methylpropyl)-2,4,6,8,15,21,24-heptazapentacyclo[24.3.1.13,7.19,13.015,19]dotriaconta-1(29),3(32),4,6,9,11,13(31),26(30),27-nonaene-20,23-dione?
The IUPAC name of (19S,22S)-22-(2-methylpropyl)-2,4,6,8,15,21,24-heptazapentacyclo[24.3.1.13,7.19,13.015,19]dotriaconta-1(29),3(32),4,6,9,11,13(31),26(30),27-nonaene-20,23-dione (CID 59375707) is (19S,22S)-22-(2-methylpropyl)-2,4,6,8,15,21,24-heptazapentacyclo[24.3.1.13,7.19,13.015,19]dotriaconta-1(29),3(32),4,6,9,11,13(31),26(30),27-nonaene-20,23-dione.
What is the SMILES notation for (19S,22S)-22-(2-methylpropyl)-2,4,6,8,15,21,24-heptazapentacyclo[24.3.1.13,7.19,13.015,19]dotriaconta-1(29),3(32),4,6,9,11,13(31),26(30),27-nonaene-20,23-dione?
The canonical SMILES for (19S,22S)-22-(2-methylpropyl)-2,4,6,8,15,21,24-heptazapentacyclo[24.3.1.13,7.19,13.015,19]dotriaconta-1(29),3(32),4,6,9,11,13(31),26(30),27-nonaene-20,23-dione is CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2Cc2cccc(c2)Nc2cc(ncn2)Nc2cccc(c2)CNC1=O.
What is the InChIKey of (19S,22S)-22-(2-methylpropyl)-2,4,6,8,15,21,24-heptazapentacyclo[24.3.1.13,7.19,13.015,19]dotriaconta-1(29),3(32),4,6,9,11,13(31),26(30),27-nonaene-20,23-dione?
The InChIKey is TYXXNFYAMXUWHE-DQEYMECFSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-19(2)12-24-28(37)30-16-20-6-3-8-22(13-20)33-26-15-27(32-18-31-26)34-23-9-4-7-21(14-23)17-36-11-5-10-25(36)29(38)35-24/h3-4,6-9,13-15,18-19,24-25H,5,10-12,16-17H2,1-2H3,(H,30,37)(H,35,38)(H2,31,32,33,34)/t24-,25-/m0/s1.
What are the key properties of (19S,22S)-22-(2-methylpropyl)-2,4,6,8,15,21,24-heptazapentacyclo[24.3.1.13,7.19,13.015,19]dotriaconta-1(29),3(32),4,6,9,11,13(31),26(30),27-nonaene-20,23-dione?
(19S,22S)-22-(2-methylpropyl)-2,4,6,8,15,21,24-heptazapentacyclo[24.3.1.13,7.19,13.015,19]dotriaconta-1(29),3(32),4,6,9,11,13(31),26(30),27-nonaene-20,23-dione has a molecular weight of 513.65 g/mol, XLogP of 4.09, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (19S,22S)-22-(2-methylpropyl)-2,4,6,8,15,21,24-heptazapentacyclo[24.3.1.13,7.19,13.015,19]dotriaconta-1(29),3(32),4,6,9,11,13(31),26(30),27-nonaene-20,23-dione is sourced from PubChem (CID 59375707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).