(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

C33H43N5O6 — CID 133077204

IUPAC(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
SMILESCC(C)C[C@H]1NC(=O)CC[C@@H](C(=O)NCc2cccc(CN3CCCC3=O)c2)NC(=O)c2ccccc2OCCCNC1=O
InChIInChI=1S/C33H43N5O6/c1-22(2)18-27-33(43)34-15-7-17-44-28-11-4-3-10-25(28)31(41)37-26(13-14-29(39)36-27)32(42)35-20-23-8-5-9-24(19-23)21-38-16-6-12-30(38)40/h3-5,8-11,19,22,26-27H,6-7,12-18,20-21H2,1-2H3,(H,34,43)(H,35,42)(H,36,39)(H,37,41)/t26-,27+/m0/s1
InChIKeyPCKOQGYNIORINS-RRPNLBNLSA-N
MW605.74 g/mol
LogP2.43
Rot. Bonds7

About (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

(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 (PubChem CID 133077204) has the molecular formula C33H43N5O6 and a molecular weight of 605.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133077204
Molecular FormulaC33H43N5O6
Molecular Weight605.74 g/mol
Exact Mass605.32
IUPAC Name(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
SMILESCC(C)C[C@H]1NC(=O)CC[C@@H](C(=O)NCc2cccc(CN3CCCC3=O)c2)NC(=O)c2ccccc2OCCCNC1=O
InChIInChI=1S/C33H43N5O6/c1-22(2)18-27-33(43)34-15-7-17-44-28-11-4-3-10-25(28)31(41)37-26(13-14-29(39)36-27)32(42)35-20-23-8-5-9-24(19-23)21-38-16-6-12-30(38)40/h3-5,8-11,19,22,26-27H,6-7,12-18,20-21H2,1-2H3,(H,34,43)(H,35,42)(H,36,39)(H,37,41)/t26-,27+/m0/s1
InChIKeyPCKOQGYNIORINS-RRPNLBNLSA-N
XLogP2.43
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.74
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
(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
(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
(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
(11S)-5,8-dimethyl-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 133075455
(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
(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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H]1NC(=O)CC[C@@H](C(=O)NCc2cccc(CN3CCCC3=O)c2)NC(=O)c2ccccc2OCCCNC1=O.
What is the InChIKey of (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?
The InChIKey is PCKOQGYNIORINS-RRPNLBNLSA-N. The full InChI is InChI=1S/C33H43N5O6/c1-22(2)18-27-33(43)34-15-7-17-44-28-11-4-3-10-25(28)31(41)37-26(13-14-29(39)36-27)32(42)35-20-23-8-5-9-24(19-23)21-38-16-6-12-30(38)40/h3-5,8-11,19,22,26-27H,6-7,12-18,20-21H2,1-2H3,(H,34,43)(H,35,42)(H,36,39)(H,37,41)/t26-,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 605.74 g/mol, XLogP of 2.43, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133077204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).