(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

C27H42N4O5 — CID 155998831

IUPAC(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
SMILESCCCNC(=O)[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)N(C)CCCCCCOc2ccccc2C(=O)N1
InChIInChI=1S/C27H42N4O5/c1-5-14-28-26(34)21-18-24(32)29-22(17-19(2)3)27(35)31(4)15-10-6-7-11-16-36-23-13-9-8-12-20(23)25(33)30-21/h8-9,12-13,19,21-22H,5-7,10-11,14-18H2,1-4H3,(H,28,34)(H,29,32)(H,30,33)/t21-,22-/m0/s1
InChIKeyRQDVZHUJRPIVSS-VXKWHMMOSA-N
MW502.66 g/mol
LogP2.64
Rot. Bonds5

About (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

(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 (PubChem CID 155998831) has the molecular formula C27H42N4O5 and a molecular weight of 502.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155998831
Molecular FormulaC27H42N4O5
Molecular Weight502.66 g/mol
Exact Mass502.32
IUPAC Name(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
SMILESCCCNC(=O)[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)N(C)CCCCCCOc2ccccc2C(=O)N1
InChIInChI=1S/C27H42N4O5/c1-5-14-28-26(34)21-18-24(32)29-22(17-19(2)3)27(35)31(4)15-10-6-7-11-16-36-23-13-9-8-12-20(23)25(33)30-21/h8-9,12-13,19,21-22H,5-7,10-11,14-18H2,1-4H3,(H,28,34)(H,29,32)(H,30,33)/t21-,22-/m0/s1
InChIKeyRQDVZHUJRPIVSS-VXKWHMMOSA-N
XLogP2.64
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(7S,11S)-N-(cyclopropylmethyl)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133074804
(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
(7R,11S)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133077143
(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
(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
(7R,11S)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-[2-(2-propan-2-ylphenoxy)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133075405
(7S,11S)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133077093
(7S,11S)-N-[2-(3-methoxyphenoxy)ethyl]-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078710
(12S)-9-methyl-N-(2-methylpropyl)-10,14-dioxo-2-oxa-9,13-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 155998858
(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,12S)-N-[2-(4-fluorophenoxy)ethyl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133080067

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCNC(=O)[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)N(C)CCCCCCOc2ccccc2C(=O)N1.
What is the InChIKey of (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?
The InChIKey is RQDVZHUJRPIVSS-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H42N4O5/c1-5-14-28-26(34)21-18-24(32)29-22(17-19(2)3)27(35)31(4)15-10-6-7-11-16-36-23-13-9-8-12-20(23)25(33)30-21/h8-9,12-13,19,21-22H,5-7,10-11,14-18H2,1-4H3,(H,28,34)(H,29,32)(H,30,33)/t21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 502.66 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155998831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).