(6S,9R,12R)-6-[(2S)-butan-2-yl]-8,9-dimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C29H41N5O4 — CID 134141159

IUPAC(6S,9R,12R)-6-[(2S)-butan-2-yl]-8,9-dimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](C)N(C)C1=O
InChIInChI=1S/C29H41N5O4/c1-5-20(2)26-29(37)34(4)21(3)27(35)33-24(18-22-10-8-14-30-19-22)28(36)32-15-9-12-23-11-6-7-13-25(23)38-17-16-31-26/h6-8,10-11,13-14,19-21,24,26,31H,5,9,12,15-18H2,1-4H3,(H,32,36)(H,33,35)/t20-,21+,24+,26-/m0/s1
InChIKeyMWQUBDLEWMMLRM-MIUUGJTFSA-N
MW523.68 g/mol
LogP2.10
Rot. Bonds4

About (6S,9R,12R)-6-[(2S)-butan-2-yl]-8,9-dimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(6S,9R,12R)-6-[(2S)-butan-2-yl]-8,9-dimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 134141159) has the molecular formula C29H41N5O4 and a molecular weight of 523.68 g/mol. Its IUPAC name is (6S,9R,12R)-6-[(2S)-butan-2-yl]-8,9-dimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

Compound Name(6S,9R,12R)-6-[(2S)-butan-2-yl]-8,9-dimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
PubChem CID134141159
Molecular FormulaC29H41N5O4
Molecular Weight523.68 g/mol
Exact Mass523.32
IUPAC Name(6S,9R,12R)-6-[(2S)-butan-2-yl]-8,9-dimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](C)N(C)C1=O
InChIInChI=1S/C29H41N5O4/c1-5-20(2)26-29(37)34(4)21(3)27(35)33-24(18-22-10-8-14-30-19-22)28(36)32-15-9-12-23-11-6-7-13-25(23)38-17-16-31-26/h6-8,10-11,13-14,19-21,24,26,31H,5,9,12,15-18H2,1-4H3,(H,32,36)(H,33,35)/t20-,21+,24+,26-/m0/s1
InChIKeyMWQUBDLEWMMLRM-MIUUGJTFSA-N
XLogP2.10
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (6S,9R,12R)-6-[(2S)-butan-2-yl]-8,9-dimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,9R,12R)-6-[(2S)-butan-2-yl]-8,9-dimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The IUPAC name of (6S,9R,12R)-6-[(2S)-butan-2-yl]-8,9-dimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 134141159) is (6S,9R,12R)-6-[(2S)-butan-2-yl]-8,9-dimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.
What is the SMILES notation for (6S,9R,12R)-6-[(2S)-butan-2-yl]-8,9-dimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The canonical SMILES for (6S,9R,12R)-6-[(2S)-butan-2-yl]-8,9-dimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](C)N(C)C1=O.
What is the InChIKey of (6S,9R,12R)-6-[(2S)-butan-2-yl]-8,9-dimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The InChIKey is MWQUBDLEWMMLRM-MIUUGJTFSA-N. The full InChI is InChI=1S/C29H41N5O4/c1-5-20(2)26-29(37)34(4)21(3)27(35)33-24(18-22-10-8-14-30-19-22)28(36)32-15-9-12-23-11-6-7-13-25(23)38-17-16-31-26/h6-8,10-11,13-14,19-21,24,26,31H,5,9,12,15-18H2,1-4H3,(H,32,36)(H,33,35)/t20-,21+,24+,26-/m0/s1.
What are the key properties of (6S,9R,12R)-6-[(2S)-butan-2-yl]-8,9-dimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
(6S,9R,12R)-6-[(2S)-butan-2-yl]-8,9-dimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 523.68 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R,12R)-6-[(2S)-butan-2-yl]-8,9-dimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 134141159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).