(4R,14S)-11-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide

C26H33N5O5S — CID 133076995

IUPAC(4R,14S)-11-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
SMILESCc1csc(CCCNC(=O)[C@@H]2CC(=O)N(C)CC(=O)N3CCC[C@@H]3COc3ccccc3C(=O)N2)n1
InChIInChI=1S/C26H33N5O5S/c1-17-16-37-22(28-17)10-5-11-27-26(35)20-13-23(32)30(2)14-24(33)31-12-6-7-18(31)15-36-21-9-4-3-8-19(21)25(34)29-20/h3-4,8-9,16,18,20H,5-7,10-15H2,1-2H3,(H,27,35)(H,29,34)/t18-,20+/m1/s1
InChIKeyAGGYRDRXWZJZOY-QUCCMNQESA-N
MW527.65 g/mol
LogP1.53
Rot. Bonds5

About (4R,14S)-11-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide

(4R,14S)-11-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide (PubChem CID 133076995) has the molecular formula C26H33N5O5S and a molecular weight of 527.65 g/mol. Its IUPAC name is (4R,14S)-11-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide.

Molecular Properties

Compound Name(4R,14S)-11-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
PubChem CID133076995
Molecular FormulaC26H33N5O5S
Molecular Weight527.65 g/mol
Exact Mass527.22
IUPAC Name(4R,14S)-11-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
SMILESCc1csc(CCCNC(=O)[C@@H]2CC(=O)N(C)CC(=O)N3CCC[C@@H]3COc3ccccc3C(=O)N2)n1
InChIInChI=1S/C26H33N5O5S/c1-17-16-37-22(28-17)10-5-11-27-26(35)20-13-23(32)30(2)14-24(33)31-12-6-7-18(31)15-36-21-9-4-3-8-19(21)25(34)29-20/h3-4,8-9,16,18,20H,5-7,10-15H2,1-2H3,(H,27,35)(H,29,34)/t18-,20+/m1/s1
InChIKeyAGGYRDRXWZJZOY-QUCCMNQESA-N
XLogP1.53
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4R,14S)-11-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide with MolForge

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Related Compounds

(11S)-8-benzyl-5-ethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133075936
(4R,13S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,10,15-trioxo-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133075770
(4R,7R,11S)-7-benzyl-4-(2-methylpropyl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133077469
(4R,12S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopentane]-12-carboxamide
CID 133074780
(4R,7S,12S)-7-(3-amino-3-oxopropyl)-4-benzyl-5-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133074514
(4R,10S,14S)-10-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
CID 133074290
(7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133077005
(4R,10S,14S)-10-(2-methylpropyl)-9,12,16-trioxo-N-(2-pyrazin-2-ylethyl)-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
CID 133076012
(12S)-9-methyl-N-(2-methylpropyl)-10,14-dioxo-2-oxa-9,13-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 155998858
(11S)-5-ethyl-8-methyl-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133074913
(7R,15S)-5-methyl-6,12,17-trioxo-N-(3-phenylpropyl)-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxamide
CID 133074535
(4S,11S,17R)-17-benzyl-13-methyl-2,6,12,15-tetraoxo-N-(2-pyridin-4-ylethyl)-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide
CID 133074386

Frequently Asked Questions

What is the IUPAC name of (4R,14S)-11-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide?
The IUPAC name of (4R,14S)-11-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide (CID 133076995) is (4R,14S)-11-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide.
What is the SMILES notation for (4R,14S)-11-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide?
The canonical SMILES for (4R,14S)-11-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide is Cc1csc(CCCNC(=O)[C@@H]2CC(=O)N(C)CC(=O)N3CCC[C@@H]3COc3ccccc3C(=O)N2)n1.
What is the InChIKey of (4R,14S)-11-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide?
The InChIKey is AGGYRDRXWZJZOY-QUCCMNQESA-N. The full InChI is InChI=1S/C26H33N5O5S/c1-17-16-37-22(28-17)10-5-11-27-26(35)20-13-23(32)30(2)14-24(33)31-12-6-7-18(31)15-36-21-9-4-3-8-19(21)25(34)29-20/h3-4,8-9,16,18,20H,5-7,10-15H2,1-2H3,(H,27,35)(H,29,34)/t18-,20+/m1/s1.
What are the key properties of (4R,14S)-11-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide?
(4R,14S)-11-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide has a molecular weight of 527.65 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,14S)-11-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide is sourced from PubChem (CID 133076995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).