(4S,12R,18S)-14-methyl-18-(2-methylpropyl)-2,7,13,16-tetraoxo-N-(2-pyrazin-2-ylethyl)-20-oxa-3,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(25),21,23-triene-4-carboxamide

C32H43N7O6 — CID 133074042

IUPAC(4S,12R,18S)-14-methyl-18-(2-methylpropyl)-2,7,13,16-tetraoxo-N-(2-pyrazin-2-ylethyl)-20-oxa-3,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(25),21,23-triene-4-carboxamide
SMILESCC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2cnccn2)CCC(=O)N2CCC[C@@H]2C(=O)N(C)CC(=O)N1
InChIInChI=1S/C32H43N7O6/c1-21(2)17-23-20-45-27-9-5-4-7-24(27)30(42)37-25(31(43)35-13-12-22-18-33-14-15-34-22)10-11-29(41)39-16-6-8-26(39)32(44)38(3)19-28(40)36-23/h4-5,7,9,14-15,18,21,23,25-26H,6,8,10-13,16-17,19-20H2,1-3H3,(H,35,43)(H,36,40)(H,37,42)/t23-,25-,26+/m0/s1
InChIKeyFZMNFXKXFUTGLJ-AYRHNUGRSA-N
MW621.74 g/mol
LogP1.09
Rot. Bonds6

About (4S,12R,18S)-14-methyl-18-(2-methylpropyl)-2,7,13,16-tetraoxo-N-(2-pyrazin-2-ylethyl)-20-oxa-3,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(25),21,23-triene-4-carboxamide

(4S,12R,18S)-14-methyl-18-(2-methylpropyl)-2,7,13,16-tetraoxo-N-(2-pyrazin-2-ylethyl)-20-oxa-3,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(25),21,23-triene-4-carboxamide (PubChem CID 133074042) has the molecular formula C32H43N7O6 and a molecular weight of 621.74 g/mol. Its IUPAC name is (4S,12R,18S)-14-methyl-18-(2-methylpropyl)-2,7,13,16-tetraoxo-N-(2-pyrazin-2-ylethyl)-20-oxa-3,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(25),21,23-triene-4-carboxamide.

Molecular Properties

Compound Name(4S,12R,18S)-14-methyl-18-(2-methylpropyl)-2,7,13,16-tetraoxo-N-(2-pyrazin-2-ylethyl)-20-oxa-3,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(25),21,23-triene-4-carboxamide
PubChem CID133074042
Molecular FormulaC32H43N7O6
Molecular Weight621.74 g/mol
Exact Mass621.33
IUPAC Name(4S,12R,18S)-14-methyl-18-(2-methylpropyl)-2,7,13,16-tetraoxo-N-(2-pyrazin-2-ylethyl)-20-oxa-3,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(25),21,23-triene-4-carboxamide
SMILESCC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2cnccn2)CCC(=O)N2CCC[C@@H]2C(=O)N(C)CC(=O)N1
InChIInChI=1S/C32H43N7O6/c1-21(2)17-23-20-45-27-9-5-4-7-24(27)30(42)37-25(31(43)35-13-12-22-18-33-14-15-34-22)10-11-29(41)39-16-6-8-26(39)32(44)38(3)19-28(40)36-23/h4-5,7,9,14-15,18,21,23,25-26H,6,8,10-13,16-17,19-20H2,1-3H3,(H,35,43)(H,36,40)(H,37,42)/t23-,25-,26+/m0/s1
InChIKeyFZMNFXKXFUTGLJ-AYRHNUGRSA-N
XLogP1.09
TPSA162.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.74
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4S,12R,18S)-14-methyl-18-(2-methylpropyl)-2,7,13,16-tetraoxo-N-(2-pyrazin-2-ylethyl)-20-oxa-3,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(25),21,23-triene-4-carboxamide with MolForge

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Related Compounds

(4R,12S)-8-methyl-6,9,14-trioxo-4-propan-2-yl-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133079961
(4R,10S,14S)-10-(2-methylpropyl)-9,12,16-trioxo-N-(2-pyrazin-2-ylethyl)-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
CID 133076012
(4S,11S,17R)-17-benzyl-13-methyl-2,6,12,15-tetraoxo-N-(2-pyridin-4-ylethyl)-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide
CID 133074386
(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
(4S,11S,14R,17S)-17-methyl-2,6,12,15-tetraoxo-14-propan-2-yl-N-(2-pyrazin-2-ylethyl)-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide
CID 133076073
(4S,11S,17R)-17-benzyl-N-[2-(3-methoxyphenyl)ethyl]-13-methyl-2,6,12,15-tetraoxo-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide
CID 133075287
(4S,11R,17R)-17-benzyl-N-[2-(4-methoxyphenyl)ethyl]-13-methyl-2,6,12,15-tetraoxo-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide
CID 133075506
(4S,15S)-11-benzyl-N-[2-(2-fluorophenyl)ethyl]-8-methyl-4-(2-methylpropyl)-6,9,12,17-tetraoxo-2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133074768
(4S,17S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-8,13-dimethyl-4-(2-methylpropyl)-6,9,14,19-tetraoxo-2-oxa-5,8,13,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxamide
CID 133073944
(4S,10S,15S)-N-[2-(4-fluorophenoxy)ethyl]-8-methyl-4-(2-methylpropyl)-6,9,12,17-tetraoxo-10-phenyl-2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133074550
(4R,7S,12S)-7-benzyl-6,9,14-trioxo-4-propan-2-yl-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133078264
(7R,15S)-5-methyl-6,12,17-trioxo-N-(3-phenylpropyl)-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxamide
CID 133074535

Frequently Asked Questions

What is the IUPAC name of (4S,12R,18S)-14-methyl-18-(2-methylpropyl)-2,7,13,16-tetraoxo-N-(2-pyrazin-2-ylethyl)-20-oxa-3,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(25),21,23-triene-4-carboxamide?
The IUPAC name of (4S,12R,18S)-14-methyl-18-(2-methylpropyl)-2,7,13,16-tetraoxo-N-(2-pyrazin-2-ylethyl)-20-oxa-3,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(25),21,23-triene-4-carboxamide (CID 133074042) is (4S,12R,18S)-14-methyl-18-(2-methylpropyl)-2,7,13,16-tetraoxo-N-(2-pyrazin-2-ylethyl)-20-oxa-3,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(25),21,23-triene-4-carboxamide.
What is the SMILES notation for (4S,12R,18S)-14-methyl-18-(2-methylpropyl)-2,7,13,16-tetraoxo-N-(2-pyrazin-2-ylethyl)-20-oxa-3,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(25),21,23-triene-4-carboxamide?
The canonical SMILES for (4S,12R,18S)-14-methyl-18-(2-methylpropyl)-2,7,13,16-tetraoxo-N-(2-pyrazin-2-ylethyl)-20-oxa-3,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(25),21,23-triene-4-carboxamide is CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2cnccn2)CCC(=O)N2CCC[C@@H]2C(=O)N(C)CC(=O)N1.
What is the InChIKey of (4S,12R,18S)-14-methyl-18-(2-methylpropyl)-2,7,13,16-tetraoxo-N-(2-pyrazin-2-ylethyl)-20-oxa-3,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(25),21,23-triene-4-carboxamide?
The InChIKey is FZMNFXKXFUTGLJ-AYRHNUGRSA-N. The full InChI is InChI=1S/C32H43N7O6/c1-21(2)17-23-20-45-27-9-5-4-7-24(27)30(42)37-25(31(43)35-13-12-22-18-33-14-15-34-22)10-11-29(41)39-16-6-8-26(39)32(44)38(3)19-28(40)36-23/h4-5,7,9,14-15,18,21,23,25-26H,6,8,10-13,16-17,19-20H2,1-3H3,(H,35,43)(H,36,40)(H,37,42)/t23-,25-,26+/m0/s1.
What are the key properties of (4S,12R,18S)-14-methyl-18-(2-methylpropyl)-2,7,13,16-tetraoxo-N-(2-pyrazin-2-ylethyl)-20-oxa-3,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(25),21,23-triene-4-carboxamide?
(4S,12R,18S)-14-methyl-18-(2-methylpropyl)-2,7,13,16-tetraoxo-N-(2-pyrazin-2-ylethyl)-20-oxa-3,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(25),21,23-triene-4-carboxamide has a molecular weight of 621.74 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12R,18S)-14-methyl-18-(2-methylpropyl)-2,7,13,16-tetraoxo-N-(2-pyrazin-2-ylethyl)-20-oxa-3,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(25),21,23-triene-4-carboxamide is sourced from PubChem (CID 133074042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).