(7S,11S)-7-[(2S)-butan-2-yl]-6,9,13-trioxo-N-(2-pyridin-4-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

C26H33N5O5 — CID 155991118

IUPAC(7S,11S)-7-[(2S)-butan-2-yl]-6,9,13-trioxo-N-(2-pyridin-4-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)NCCc2ccncc2)NC(=O)c2ccccc2OCCNC1=O
InChIInChI=1S/C26H33N5O5/c1-3-17(2)23-26(35)29-14-15-36-21-7-5-4-6-19(21)24(33)30-20(16-22(32)31-23)25(34)28-13-10-18-8-11-27-12-9-18/h4-9,11-12,17,20,23H,3,10,13-16H2,1-2H3,(H,28,34)(H,29,35)(H,30,33)(H,31,32)/t17-,20-,23-/m0/s1
InChIKeyUXTCNXORXKAVIN-NYDSKATKSA-N
MW495.58 g/mol
LogP0.97
Rot. Bonds6

About (7S,11S)-7-[(2S)-butan-2-yl]-6,9,13-trioxo-N-(2-pyridin-4-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

(7S,11S)-7-[(2S)-butan-2-yl]-6,9,13-trioxo-N-(2-pyridin-4-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (PubChem CID 155991118) has the molecular formula C26H33N5O5 and a molecular weight of 495.58 g/mol. Its IUPAC name is (7S,11S)-7-[(2S)-butan-2-yl]-6,9,13-trioxo-N-(2-pyridin-4-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

Molecular Properties

Compound Name(7S,11S)-7-[(2S)-butan-2-yl]-6,9,13-trioxo-N-(2-pyridin-4-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
PubChem CID155991118
Molecular FormulaC26H33N5O5
Molecular Weight495.58 g/mol
Exact Mass495.25
IUPAC Name(7S,11S)-7-[(2S)-butan-2-yl]-6,9,13-trioxo-N-(2-pyridin-4-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)NCCc2ccncc2)NC(=O)c2ccccc2OCCNC1=O
InChIInChI=1S/C26H33N5O5/c1-3-17(2)23-26(35)29-14-15-36-21-7-5-4-6-19(21)24(33)30-20(16-22(32)31-23)25(34)28-13-10-18-8-11-27-12-9-18/h4-9,11-12,17,20,23H,3,10,13-16H2,1-2H3,(H,28,34)(H,29,35)(H,30,33)(H,31,32)/t17-,20-,23-/m0/s1
InChIKeyUXTCNXORXKAVIN-NYDSKATKSA-N
XLogP0.97
TPSA138.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (7S,11S)-7-[(2S)-butan-2-yl]-6,9,13-trioxo-N-(2-pyridin-4-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

(7S,11S)-6,9,13-trioxo-N-(2-phenylethyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133067663
(7S,11S)-7-[(2S)-butan-2-yl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133075388
(7S,11S)-7-benzyl-N-[2-(4-fluorophenyl)ethyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078875
(7S,11S)-7-[(2R)-butan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 110062512
(7S,11S)-N-[2-(4-fluorophenyl)ethyl]-5-methyl-6,9,13-trioxo-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078726
(7R,11S)-5-methyl-6,9,13-trioxo-N-(3-phenylpropyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133077407
(8S,12S)-N-[2-(4-methoxyphenyl)ethyl]-8-methyl-7,10,14-trioxo-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133074854
(8R,12S)-N-[2-(4-fluorophenoxy)ethyl]-7,10,14-trioxo-8-propan-2-yl-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133074803
(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
(7S,12S)-7-(2-methylpropyl)-6,9,14-trioxo-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133079885
(4R,7S,11S)-4-benzyl-7-[(1R)-1-hydroxyethyl]-6,9,13-trioxo-N-(3-phenylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133079900
(4S,7S,11S)-7-[(2S)-butan-2-yl]-N-[2-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133074742

Frequently Asked Questions

What is the IUPAC name of (7S,11S)-7-[(2S)-butan-2-yl]-6,9,13-trioxo-N-(2-pyridin-4-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The IUPAC name of (7S,11S)-7-[(2S)-butan-2-yl]-6,9,13-trioxo-N-(2-pyridin-4-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 155991118) is (7S,11S)-7-[(2S)-butan-2-yl]-6,9,13-trioxo-N-(2-pyridin-4-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.
What is the SMILES notation for (7S,11S)-7-[(2S)-butan-2-yl]-6,9,13-trioxo-N-(2-pyridin-4-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The canonical SMILES for (7S,11S)-7-[(2S)-butan-2-yl]-6,9,13-trioxo-N-(2-pyridin-4-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is CC[C@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)NCCc2ccncc2)NC(=O)c2ccccc2OCCNC1=O.
What is the InChIKey of (7S,11S)-7-[(2S)-butan-2-yl]-6,9,13-trioxo-N-(2-pyridin-4-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The InChIKey is UXTCNXORXKAVIN-NYDSKATKSA-N. The full InChI is InChI=1S/C26H33N5O5/c1-3-17(2)23-26(35)29-14-15-36-21-7-5-4-6-19(21)24(33)30-20(16-22(32)31-23)25(34)28-13-10-18-8-11-27-12-9-18/h4-9,11-12,17,20,23H,3,10,13-16H2,1-2H3,(H,28,34)(H,29,35)(H,30,33)(H,31,32)/t17-,20-,23-/m0/s1.
What are the key properties of (7S,11S)-7-[(2S)-butan-2-yl]-6,9,13-trioxo-N-(2-pyridin-4-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
(7S,11S)-7-[(2S)-butan-2-yl]-6,9,13-trioxo-N-(2-pyridin-4-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide has a molecular weight of 495.58 g/mol, XLogP of 0.97, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11S)-7-[(2S)-butan-2-yl]-6,9,13-trioxo-N-(2-pyridin-4-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is sourced from PubChem (CID 155991118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).