(7S,11S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,13-trioxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

C31H41N5O6 — CID 133080010

IUPAC(7S,11S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,13-trioxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
SMILESC[C@@H](O)[C@@H]1NC(=O)C[C@@H](C(=O)NCc2ccc(CN3CCCCC3)cc2)NC(=O)c2ccccc2OCCN(C)C1=O
InChIInChI=1S/C31H41N5O6/c1-21(37)28-31(41)35(2)16-17-42-26-9-5-4-8-24(26)29(39)33-25(18-27(38)34-28)30(40)32-19-22-10-12-23(13-11-22)20-36-14-6-3-7-15-36/h4-5,8-13,21,25,28,37H,3,6-7,14-20H2,1-2H3,(H,32,40)(H,33,39)(H,34,38)/t21-,25+,28+/m1/s1
InChIKeyDSGJHRKGHDZHFK-ZNFSXRAMSA-N
MW579.70 g/mol
LogP1.19
Rot. Bonds6

About (7S,11S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,13-trioxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

(7S,11S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,13-trioxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (PubChem CID 133080010) has the molecular formula C31H41N5O6 and a molecular weight of 579.70 g/mol. Its IUPAC name is (7S,11S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,13-trioxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

Molecular Properties

Compound Name(7S,11S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,13-trioxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
PubChem CID133080010
Molecular FormulaC31H41N5O6
Molecular Weight579.70 g/mol
Exact Mass579.31
IUPAC Name(7S,11S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,13-trioxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
SMILESC[C@@H](O)[C@@H]1NC(=O)C[C@@H](C(=O)NCc2ccc(CN3CCCCC3)cc2)NC(=O)c2ccccc2OCCN(C)C1=O
InChIInChI=1S/C31H41N5O6/c1-21(37)28-31(41)35(2)16-17-42-26-9-5-4-8-24(26)29(39)33-25(18-27(38)34-28)30(40)32-19-22-10-12-23(13-11-22)20-36-14-6-3-7-15-36/h4-5,8-13,21,25,28,37H,3,6-7,14-20H2,1-2H3,(H,32,40)(H,33,39)(H,34,38)/t21-,25+,28+/m1/s1
InChIKeyDSGJHRKGHDZHFK-ZNFSXRAMSA-N
XLogP1.19
TPSA140.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.70
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (7S,11S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,13-trioxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-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

(7R,12S)-5-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,14-trioxo-7-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133079949
(7S,12S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133074257
(4R,10S,14S)-10-[(1R)-1-hydroxyethyl]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
CID 133079021
(7R,11S)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133077280
(7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133077122
(4S,7R,10S,14S)-4-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]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 133076034
(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
(7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 155992053
(7S,12S)-N-[3-(dimethylamino)propyl]-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133074472
(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
(7S,11S)-7-benzyl-5-methyl-6,9,13-trioxo-N-(4-pyrrolidin-1-ylbutyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078876
(7R,11S)-N-(2-ethoxyethyl)-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 133078858

Frequently Asked Questions

What is the IUPAC name of (7S,11S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,13-trioxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The IUPAC name of (7S,11S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,13-trioxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 133080010) is (7S,11S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,13-trioxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-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-[(1R)-1-hydroxyethyl]-5-methyl-6,9,13-trioxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The canonical SMILES for (7S,11S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,13-trioxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is C[C@@H](O)[C@@H]1NC(=O)C[C@@H](C(=O)NCc2ccc(CN3CCCCC3)cc2)NC(=O)c2ccccc2OCCN(C)C1=O.
What is the InChIKey of (7S,11S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,13-trioxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The InChIKey is DSGJHRKGHDZHFK-ZNFSXRAMSA-N. The full InChI is InChI=1S/C31H41N5O6/c1-21(37)28-31(41)35(2)16-17-42-26-9-5-4-8-24(26)29(39)33-25(18-27(38)34-28)30(40)32-19-22-10-12-23(13-11-22)20-36-14-6-3-7-15-36/h4-5,8-13,21,25,28,37H,3,6-7,14-20H2,1-2H3,(H,32,40)(H,33,39)(H,34,38)/t21-,25+,28+/m1/s1.
What are the key properties of (7S,11S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,13-trioxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
(7S,11S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,13-trioxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide has a molecular weight of 579.70 g/mol, XLogP of 1.19, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,13-trioxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is sourced from PubChem (CID 133080010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).