(11S,14S,18S)-11-benzyl-9-methyl-14-(2-methylpropyl)-10,13,16,20-tetraoxo-N-propyl-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide

C36H51N5O6 — CID 155998840

IUPAC(11S,14S,18S)-11-benzyl-9-methyl-14-(2-methylpropyl)-10,13,16,20-tetraoxo-N-propyl-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide
SMILESCCCNC(=O)[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CCCCCCOc2ccccc2C(=O)N1
InChIInChI=1S/C36H51N5O6/c1-5-19-37-34(44)29-24-32(42)38-28(22-25(2)3)35(45)40-30(23-26-15-9-8-10-16-26)36(46)41(4)20-13-6-7-14-21-47-31-18-12-11-17-27(31)33(43)39-29/h8-12,15-18,25,28-30H,5-7,13-14,19-24H2,1-4H3,(H,37,44)(H,38,42)(H,39,43)(H,40,45)/t28-,29-,30-/m0/s1
InChIKeyVTDOIUMJNMBQJX-DTXPUJKBSA-N
MW649.83 g/mol
LogP3.37
Rot. Bonds7

About (11S,14S,18S)-11-benzyl-9-methyl-14-(2-methylpropyl)-10,13,16,20-tetraoxo-N-propyl-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide

(11S,14S,18S)-11-benzyl-9-methyl-14-(2-methylpropyl)-10,13,16,20-tetraoxo-N-propyl-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide (PubChem CID 155998840) has the molecular formula C36H51N5O6 and a molecular weight of 649.83 g/mol. Its IUPAC name is (11S,14S,18S)-11-benzyl-9-methyl-14-(2-methylpropyl)-10,13,16,20-tetraoxo-N-propyl-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide.

Molecular Properties

Compound Name(11S,14S,18S)-11-benzyl-9-methyl-14-(2-methylpropyl)-10,13,16,20-tetraoxo-N-propyl-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide
PubChem CID155998840
Molecular FormulaC36H51N5O6
Molecular Weight649.83 g/mol
Exact Mass649.38
IUPAC Name(11S,14S,18S)-11-benzyl-9-methyl-14-(2-methylpropyl)-10,13,16,20-tetraoxo-N-propyl-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide
SMILESCCCNC(=O)[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CCCCCCOc2ccccc2C(=O)N1
InChIInChI=1S/C36H51N5O6/c1-5-19-37-34(44)29-24-32(42)38-28(22-25(2)3)35(45)40-30(23-26-15-9-8-10-16-26)36(46)41(4)20-13-6-7-14-21-47-31-18-12-11-17-27(31)33(43)39-29/h8-12,15-18,25,28-30H,5-7,13-14,19-24H2,1-4H3,(H,37,44)(H,38,42)(H,39,43)(H,40,45)/t28-,29-,30-/m0/s1
InChIKeyVTDOIUMJNMBQJX-DTXPUJKBSA-N
XLogP3.37
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.83
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (11S,14S,18S)-11-benzyl-9-methyl-14-(2-methylpropyl)-10,13,16,20-tetraoxo-N-propyl-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide with MolForge

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Related Compounds

(11S,15S)-9-methyl-11-(2-methylpropyl)-10,13,17-trioxo-N-propyl-2-oxa-9,12,16-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 155998831
(11S,14S,18S)-14-benzyl-N-[(4-methoxyphenyl)methyl]-9-methyl-11-(2-methylpropyl)-10,13,16,20-tetraoxo-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide
CID 155998971
(11S,16S)-11-[(4-hydroxyphenyl)methyl]-9-methyl-10,13,18-trioxo-N-propyl-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
CID 155998844
(7S,11S)-7-benzyl-5-methyl-6,9,13-trioxo-N-(4-pyrrolidin-1-ylbutyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078876
(11S,15S)-11-benzyl-N-cyclopentyl-9-methyl-10,13,17-trioxo-2-oxa-9,12,16-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 155998890
(11S,16S)-N,11-dibenzyl-9-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
CID 155998874
(8S,11S,15S)-8-benzyl-N-[4-(dimethylamino)butyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133075619
(7S,11S)-7-benzyl-5-methyl-6,9,13-trioxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133076662
(7S,11S)-7-benzyl-5-methyl-6,9,13-trioxo-N-pentan-3-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078451
(8S,13S)-N-[2-(azepan-1-yl)ethyl]-8-(2-methylpropyl)-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133075446
(7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 155992053
(8S,11R,15S)-8-benzyl-N-[2-(4-fluorophenoxy)ethyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133079957

Frequently Asked Questions

What is the IUPAC name of (11S,14S,18S)-11-benzyl-9-methyl-14-(2-methylpropyl)-10,13,16,20-tetraoxo-N-propyl-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide?
The IUPAC name of (11S,14S,18S)-11-benzyl-9-methyl-14-(2-methylpropyl)-10,13,16,20-tetraoxo-N-propyl-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide (CID 155998840) is (11S,14S,18S)-11-benzyl-9-methyl-14-(2-methylpropyl)-10,13,16,20-tetraoxo-N-propyl-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide.
What is the SMILES notation for (11S,14S,18S)-11-benzyl-9-methyl-14-(2-methylpropyl)-10,13,16,20-tetraoxo-N-propyl-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide?
The canonical SMILES for (11S,14S,18S)-11-benzyl-9-methyl-14-(2-methylpropyl)-10,13,16,20-tetraoxo-N-propyl-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide is CCCNC(=O)[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CCCCCCOc2ccccc2C(=O)N1.
What is the InChIKey of (11S,14S,18S)-11-benzyl-9-methyl-14-(2-methylpropyl)-10,13,16,20-tetraoxo-N-propyl-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide?
The InChIKey is VTDOIUMJNMBQJX-DTXPUJKBSA-N. The full InChI is InChI=1S/C36H51N5O6/c1-5-19-37-34(44)29-24-32(42)38-28(22-25(2)3)35(45)40-30(23-26-15-9-8-10-16-26)36(46)41(4)20-13-6-7-14-21-47-31-18-12-11-17-27(31)33(43)39-29/h8-12,15-18,25,28-30H,5-7,13-14,19-24H2,1-4H3,(H,37,44)(H,38,42)(H,39,43)(H,40,45)/t28-,29-,30-/m0/s1.
What are the key properties of (11S,14S,18S)-11-benzyl-9-methyl-14-(2-methylpropyl)-10,13,16,20-tetraoxo-N-propyl-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide?
(11S,14S,18S)-11-benzyl-9-methyl-14-(2-methylpropyl)-10,13,16,20-tetraoxo-N-propyl-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide has a molecular weight of 649.83 g/mol, XLogP of 3.37, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,14S,18S)-11-benzyl-9-methyl-14-(2-methylpropyl)-10,13,16,20-tetraoxo-N-propyl-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide is sourced from PubChem (CID 155998840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).