(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

C25H31N7O6 — CID 133074826

IUPAC(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
SMILESC[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2cnccn2)CC(=O)N[C@@H](CCC(N)=O)C(=O)N1
InChIInChI=1S/C25H31N7O6/c1-15-14-38-20-5-3-2-4-17(20)23(35)32-19(24(36)29-9-8-16-13-27-10-11-28-16)12-22(34)31-18(25(37)30-15)6-7-21(26)33/h2-5,10-11,13,15,18-19H,6-9,12,14H2,1H3,(H2,26,33)(H,29,36)(H,30,37)(H,31,34)(H,32,35)/t15-,18+,19+/m1/s1
InChIKeyOKOWLXZTCKDGAA-MNEFBYGVSA-N
MW525.57 g/mol
LogP-1.03
Rot. Bonds7

About (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

(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 (PubChem CID 133074826) has the molecular formula C25H31N7O6 and a molecular weight of 525.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133074826
Molecular FormulaC25H31N7O6
Molecular Weight525.57 g/mol
Exact Mass525.23
IUPAC Name(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
SMILESC[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2cnccn2)CC(=O)N[C@@H](CCC(N)=O)C(=O)N1
InChIInChI=1S/C25H31N7O6/c1-15-14-38-20-5-3-2-4-17(20)23(35)32-19(24(36)29-9-8-16-13-27-10-11-28-16)12-22(34)31-18(25(37)30-15)6-7-21(26)33/h2-5,10-11,13,15,18-19H,6-9,12,14H2,1H3,(H2,26,33)(H,29,36)(H,30,37)(H,31,34)(H,32,35)/t15-,18+,19+/m1/s1
InChIKeyOKOWLXZTCKDGAA-MNEFBYGVSA-N
XLogP-1.03
TPSA194.50 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 5-1.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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,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
(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
(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
(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,11S)-N-(cyclopropylmethyl)-7-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133076033
(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,11S)-4-benzyl-6,9,13-trioxo-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133076144

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2cnccn2)CC(=O)N[C@@H](CCC(N)=O)C(=O)N1.
What is the InChIKey of (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?
The InChIKey is OKOWLXZTCKDGAA-MNEFBYGVSA-N. The full InChI is InChI=1S/C25H31N7O6/c1-15-14-38-20-5-3-2-4-17(20)23(35)32-19(24(36)29-9-8-16-13-27-10-11-28-16)12-22(34)31-18(25(37)30-15)6-7-21(26)33/h2-5,10-11,13,15,18-19H,6-9,12,14H2,1H3,(H2,26,33)(H,29,36)(H,30,37)(H,31,34)(H,32,35)/t15-,18+,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 525.57 g/mol, XLogP of -1.03, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133074826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).