(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

C33H45N5O6 — CID 133077612

IUPAC(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
SMILESCC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)NCc2cccc(CN3CCOCC3)c2)NC(=O)c2ccccc2OCCCNC1=O
InChIInChI=1S/C33H45N5O6/c1-23(2)19-28-33(42)34-13-6-16-44-29-10-4-3-9-26(29)31(40)37-27(11-12-30(39)36-28)32(41)35-21-24-7-5-8-25(20-24)22-38-14-17-43-18-15-38/h3-5,7-10,20,23,27-28H,6,11-19,21-22H2,1-2H3,(H,34,42)(H,35,41)(H,36,39)(H,37,40)/t27-,28-/m0/s1
InChIKeyCZYWPRLQGGQLSI-NSOVKSMOSA-N
MW607.75 g/mol
LogP2.14
Rot. Bonds7

About (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

(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 (PubChem CID 133077612) has the molecular formula C33H45N5O6 and a molecular weight of 607.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133077612
Molecular FormulaC33H45N5O6
Molecular Weight607.75 g/mol
Exact Mass607.34
IUPAC Name(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
SMILESCC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)NCc2cccc(CN3CCOCC3)c2)NC(=O)c2ccccc2OCCCNC1=O
InChIInChI=1S/C33H45N5O6/c1-23(2)19-28-33(42)34-13-6-16-44-29-10-4-3-9-26(29)31(40)37-27(11-12-30(39)36-28)32(41)35-21-24-7-5-8-25(20-24)22-38-14-17-43-18-15-38/h3-5,7-10,20,23,27-28H,6,11-19,21-22H2,1-2H3,(H,34,42)(H,35,41)(H,36,39)(H,37,40)/t27-,28-/m0/s1
InChIKeyCZYWPRLQGGQLSI-NSOVKSMOSA-N
XLogP2.14
TPSA138.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.75
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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,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)-N-[2-(azepan-1-yl)ethyl]-8-(2-methylpropyl)-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133075446
(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,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
(8S,12S)-8-(2-methylpropyl)-7,10,14-trioxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133075719
(7R,12S)-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133077036
(8S,12S)-N-(cyclopropylmethyl)-8-(2-methylpropyl)-7,10,14-trioxo-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076193
(8R,12S)-N-[3-(3-methoxyphenyl)propyl]-8-(2-methylpropyl)-7,10,14-trioxo-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 155991588

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)NCc2cccc(CN3CCOCC3)c2)NC(=O)c2ccccc2OCCCNC1=O.
What is the InChIKey of (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?
The InChIKey is CZYWPRLQGGQLSI-NSOVKSMOSA-N. The full InChI is InChI=1S/C33H45N5O6/c1-23(2)19-28-33(42)34-13-6-16-44-29-10-4-3-9-26(29)31(40)37-27(11-12-30(39)36-28)32(41)35-21-24-7-5-8-25(20-24)22-38-14-17-43-18-15-38/h3-5,7-10,20,23,27-28H,6,11-19,21-22H2,1-2H3,(H,34,42)(H,35,41)(H,36,39)(H,37,40)/t27-,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 607.75 g/mol, XLogP of 2.14, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133077612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).