(8S,15S)-8-benzyl-11,11-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide

C39H48N6O7 — CID 133076095

IUPAC(8S,15S)-8-benzyl-11,11-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
SMILESCC1(C)NC(=O)C[C@@H](C(=O)NCc2cccc(CN3CCOCC3)c2)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C39H48N6O7/c1-39(2)38(50)43-31(23-27-10-4-3-5-11-27)36(48)40-16-9-19-52-33-15-7-6-14-30(33)35(47)42-32(24-34(46)44-39)37(49)41-25-28-12-8-13-29(22-28)26-45-17-20-51-21-18-45/h3-8,10-15,22,31-32H,9,16-21,23-26H2,1-2H3,(H,40,48)(H,41,49)(H,42,47)(H,43,50)(H,44,46)/t31-,32-/m0/s1
InChIKeyMKWQBAQIXUFXRT-ACHIHNKUSA-N
MW712.85 g/mol
LogP1.84
Rot. Bonds7

About (8S,15S)-8-benzyl-11,11-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide

(8S,15S)-8-benzyl-11,11-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide (PubChem CID 133076095) has the molecular formula C39H48N6O7 and a molecular weight of 712.85 g/mol. Its IUPAC name is (8S,15S)-8-benzyl-11,11-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide.

Molecular Properties

Compound Name(8S,15S)-8-benzyl-11,11-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
PubChem CID133076095
Molecular FormulaC39H48N6O7
Molecular Weight712.85 g/mol
Exact Mass712.36
IUPAC Name(8S,15S)-8-benzyl-11,11-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
SMILESCC1(C)NC(=O)C[C@@H](C(=O)NCc2cccc(CN3CCOCC3)c2)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C39H48N6O7/c1-39(2)38(50)43-31(23-27-10-4-3-5-11-27)36(48)40-16-9-19-52-33-15-7-6-14-30(33)35(47)42-32(24-34(46)44-39)37(49)41-25-28-12-8-13-29(22-28)26-45-17-20-51-21-18-45/h3-8,10-15,22,31-32H,9,16-21,23-26H2,1-2H3,(H,40,48)(H,41,49)(H,42,47)(H,43,50)(H,44,46)/t31-,32-/m0/s1
InChIKeyMKWQBAQIXUFXRT-ACHIHNKUSA-N
XLogP1.84
TPSA167.20 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.85
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (8S,15S)-8-benzyl-11,11-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide with MolForge

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Related Compounds

(8S,15S)-8-benzyl-11,11-dimethyl-7,10,13,17-tetraoxo-N-(2-phenylethyl)-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133077262
(8S,13S)-8-(2-methylpropyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133077612
(7S,11S)-7-(hydroxymethyl)-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 133080116
(8S,13S)-8-[(1R)-1-hydroxyethyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133077619
(7S,11S)-7-benzyl-6,9,13-trioxo-N-[[3-[(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 133078752
(8S,15S)-8-benzyl-N-[2-(2,4-dimethylphenoxy)ethyl]-11,11-dimethyl-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133077124
(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-morpholin-4-ylethyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078988
(19S,24S)-19-benzyl-9-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,10,21,26-tetraoxo-2,17-dioxa-6,9,20,25-tetrazatricyclo[25.4.0.011,16]hentriaconta-1(31),11,13,15,27,29-hexaene-24-carboxamide
CID 133077218
(7S,12S)-7,8-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133080253
(8R,13S)-8-(2-methylpropyl)-7,10,15-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133077204
(8S,15S)-8-benzyl-N-[2-(4-methoxyphenyl)ethyl]-7,10,13,17-tetraoxospiro[2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-11,1'-cyclopentane]-15-carboxamide
CID 133077314

Frequently Asked Questions

What is the IUPAC name of (8S,15S)-8-benzyl-11,11-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide?
The IUPAC name of (8S,15S)-8-benzyl-11,11-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide (CID 133076095) is (8S,15S)-8-benzyl-11,11-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide.
What is the SMILES notation for (8S,15S)-8-benzyl-11,11-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide?
The canonical SMILES for (8S,15S)-8-benzyl-11,11-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide is CC1(C)NC(=O)C[C@@H](C(=O)NCc2cccc(CN3CCOCC3)c2)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (8S,15S)-8-benzyl-11,11-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide?
The InChIKey is MKWQBAQIXUFXRT-ACHIHNKUSA-N. The full InChI is InChI=1S/C39H48N6O7/c1-39(2)38(50)43-31(23-27-10-4-3-5-11-27)36(48)40-16-9-19-52-33-15-7-6-14-30(33)35(47)42-32(24-34(46)44-39)37(49)41-25-28-12-8-13-29(22-28)26-45-17-20-51-21-18-45/h3-8,10-15,22,31-32H,9,16-21,23-26H2,1-2H3,(H,40,48)(H,41,49)(H,42,47)(H,43,50)(H,44,46)/t31-,32-/m0/s1.
What are the key properties of (8S,15S)-8-benzyl-11,11-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide?
(8S,15S)-8-benzyl-11,11-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide has a molecular weight of 712.85 g/mol, XLogP of 1.84, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,15S)-8-benzyl-11,11-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide is sourced from PubChem (CID 133076095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).