(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

C31H41N5O7 — CID 133077619

IUPAC(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
SMILESC[C@@H](O)[C@@H]1NC(=O)CC[C@@H](C(=O)NCc2cccc(CN3CCOCC3)c2)NC(=O)c2ccccc2OCCCNC1=O
InChIInChI=1S/C31H41N5O7/c1-21(37)28-31(41)32-12-5-15-43-26-9-3-2-8-24(26)29(39)34-25(10-11-27(38)35-28)30(40)33-19-22-6-4-7-23(18-22)20-36-13-16-42-17-14-36/h2-4,6-9,18,21,25,28,37H,5,10-17,19-20H2,1H3,(H,32,41)(H,33,40)(H,34,39)(H,35,38)/t21-,25+,28+/m1/s1
InChIKeyJJPVZVLJJNZTBF-ZNFSXRAMSA-N
MW595.70 g/mol
LogP0.48
Rot. Bonds6

About (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

(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 (PubChem CID 133077619) has the molecular formula C31H41N5O7 and a molecular weight of 595.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133077619
Molecular FormulaC31H41N5O7
Molecular Weight595.70 g/mol
Exact Mass595.30
IUPAC Name(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
SMILESC[C@@H](O)[C@@H]1NC(=O)CC[C@@H](C(=O)NCc2cccc(CN3CCOCC3)c2)NC(=O)c2ccccc2OCCCNC1=O
InChIInChI=1S/C31H41N5O7/c1-21(37)28-31(41)32-12-5-15-43-26-9-3-2-8-24(26)29(39)34-25(10-11-27(38)35-28)30(40)33-19-22-6-4-7-23(18-22)20-36-13-16-42-17-14-36/h2-4,6-9,18,21,25,28,37H,5,10-17,19-20H2,1H3,(H,32,41)(H,33,40)(H,34,39)(H,35,38)/t21-,25+,28+/m1/s1
InChIKeyJJPVZVLJJNZTBF-ZNFSXRAMSA-N
XLogP0.48
TPSA158.33 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.70
LogP ≤ 50.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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-[(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
(8S,13S)-8-[(1R)-1-hydroxyethyl]-7,10,15-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133077622
(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
(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
(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,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,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
(8S,13S)-8-[(1R)-1-hydroxyethyl]-7,10,15-trioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 155992043
(8S,13S)-8-[(1R)-1-hydroxyethyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxylic acid
CID 133080286
(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
(4S,13R,18S)-4-methyl-6,12,15,20-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-13-propan-2-yl-2-oxa-5,11,14,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide
CID 133074315

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](O)[C@@H]1NC(=O)CC[C@@H](C(=O)NCc2cccc(CN3CCOCC3)c2)NC(=O)c2ccccc2OCCCNC1=O.
What is the InChIKey of (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?
The InChIKey is JJPVZVLJJNZTBF-ZNFSXRAMSA-N. The full InChI is InChI=1S/C31H41N5O7/c1-21(37)28-31(41)32-12-5-15-43-26-9-3-2-8-24(26)29(39)34-25(10-11-27(38)35-28)30(40)33-19-22-6-4-7-23(18-22)20-36-13-16-42-17-14-36/h2-4,6-9,18,21,25,28,37H,5,10-17,19-20H2,1H3,(H,32,41)(H,33,40)(H,34,39)(H,35,38)/t21-,25+,28+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 595.70 g/mol, XLogP of 0.48, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133077619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).