(4R,7S,11S)-4-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

C28H40N6O5 — CID 133077551

IUPAC(4R,7S,11S)-4-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
SMILESCc1nn(C)c(C)c1CCNC(=O)[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)COc2ccccc2C(=O)N1
InChIInChI=1S/C28H40N6O5/c1-16(2)13-22-28(38)30-17(3)15-39-24-10-8-7-9-21(24)26(36)32-23(14-25(35)31-22)27(37)29-12-11-20-18(4)33-34(6)19(20)5/h7-10,16-17,22-23H,11-15H2,1-6H3,(H,29,37)(H,30,38)(H,31,35)(H,32,36)/t17-,22+,23+/m1/s1
InChIKeyMMZWFXNCCDRXBP-VSDWSMLSSA-N
MW540.67 g/mol
LogP1.31
Rot. Bonds6

About (4R,7S,11S)-4-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

(4R,7S,11S)-4-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (PubChem CID 133077551) has the molecular formula C28H40N6O5 and a molecular weight of 540.67 g/mol. Its IUPAC name is (4R,7S,11S)-4-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

Molecular Properties

Compound Name(4R,7S,11S)-4-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
PubChem CID133077551
Molecular FormulaC28H40N6O5
Molecular Weight540.67 g/mol
Exact Mass540.31
IUPAC Name(4R,7S,11S)-4-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
SMILESCc1nn(C)c(C)c1CCNC(=O)[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)COc2ccccc2C(=O)N1
InChIInChI=1S/C28H40N6O5/c1-16(2)13-22-28(38)30-17(3)15-39-24-10-8-7-9-21(24)26(36)32-23(14-25(35)31-22)27(37)29-12-11-20-18(4)33-34(6)19(20)5/h7-10,16-17,22-23H,11-15H2,1-6H3,(H,29,37)(H,30,38)(H,31,35)(H,32,36)/t17-,22+,23+/m1/s1
InChIKeyMMZWFXNCCDRXBP-VSDWSMLSSA-N
XLogP1.31
TPSA143.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4R,7S,11S)-4-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide with MolForge

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Related Compounds

(4R,12S)-8-methyl-6,9,14-trioxo-4-propan-2-yl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076133
(4R,7R,11S)-N-[2-(4-fluorophenyl)ethyl]-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133077485
(11S)-5-ethyl-8-methyl-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133074913
(4S,7S,12S)-4-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid
CID 133070526
(4S,7R,10S,14S)-N-[3-(azepan-1-yl)propyl]-4-methyl-6,9,12,16-tetraoxo-7,10-di(propan-2-yl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133075837
(4R,7S,11S)-7-(3-amino-3-oxopropyl)-4-methyl-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 133074826
(4S,7R,10S,14S)-10-(2-amino-2-oxoethyl)-N-[2-(4-fluorophenyl)ethyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133076991
(4S,7R,10S,14S)-10-(2-amino-2-oxoethyl)-N-[3-(azepan-1-yl)propyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133077344
(4S,7R,10S,14S)-N-[2-(diethylamino)ethyl]-4,10-dimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133075928
(4R,7S,12S)-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 155991396
(4R,7S,12S)-N-[2-(diethylamino)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 155991394
(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

Frequently Asked Questions

What is the IUPAC name of (4R,7S,11S)-4-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The IUPAC name of (4R,7S,11S)-4-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 133077551) is (4R,7S,11S)-4-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.
What is the SMILES notation for (4R,7S,11S)-4-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The canonical SMILES for (4R,7S,11S)-4-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is Cc1nn(C)c(C)c1CCNC(=O)[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)COc2ccccc2C(=O)N1.
What is the InChIKey of (4R,7S,11S)-4-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The InChIKey is MMZWFXNCCDRXBP-VSDWSMLSSA-N. The full InChI is InChI=1S/C28H40N6O5/c1-16(2)13-22-28(38)30-17(3)15-39-24-10-8-7-9-21(24)26(36)32-23(14-25(35)31-22)27(37)29-12-11-20-18(4)33-34(6)19(20)5/h7-10,16-17,22-23H,11-15H2,1-6H3,(H,29,37)(H,30,38)(H,31,35)(H,32,36)/t17-,22+,23+/m1/s1.
What are the key properties of (4R,7S,11S)-4-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
(4R,7S,11S)-4-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide has a molecular weight of 540.67 g/mol, XLogP of 1.31, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,11S)-4-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is sourced from PubChem (CID 133077551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).