2-[11-[2-[benzyl-[2-(tert-butylamino)-2-oxoethyl]amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide

C31H43N5O6 — CID 54473874

IUPAC2-[11-[2-[benzyl-[2-(tert-butylamino)-2-oxoethyl]amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide
SMILESCC(C)(C)NC(=O)CN(Cc1ccccc1)CC(O)C1Cc2ccc(cc2)OCCCC(=O)NC(CC(N)=O)C(=O)N1
InChIInChI=1S/C31H43N5O6/c1-31(2,3)35-29(40)20-36(18-22-8-5-4-6-9-22)19-26(37)24-16-21-11-13-23(14-12-21)42-15-7-10-28(39)33-25(17-27(32)38)30(41)34-24/h4-6,8-9,11-14,24-26,37H,7,10,15-20H2,1-3H3,(H2,32,38)(H,33,39)(H,34,41)(H,35,40)
InChIKeyXKESIIFKQLAQEQ-UHFFFAOYSA-N
MW581.71 g/mol
LogP1.02
Rot. Bonds9

About 2-[11-[2-[benzyl-[2-(tert-butylamino)-2-oxoethyl]amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide

2-[11-[2-[benzyl-[2-(tert-butylamino)-2-oxoethyl]amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide (PubChem CID 54473874) has the molecular formula C31H43N5O6 and a molecular weight of 581.71 g/mol. Its IUPAC name is 2-[11-[2-[benzyl-[2-(tert-butylamino)-2-oxoethyl]amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide.

Molecular Properties

Compound Name2-[11-[2-[benzyl-[2-(tert-butylamino)-2-oxoethyl]amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide
PubChem CID54473874
Molecular FormulaC31H43N5O6
Molecular Weight581.71 g/mol
Exact Mass581.32
IUPAC Name2-[11-[2-[benzyl-[2-(tert-butylamino)-2-oxoethyl]amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide
SMILESCC(C)(C)NC(=O)CN(Cc1ccccc1)CC(O)C1Cc2ccc(cc2)OCCCC(=O)NC(CC(N)=O)C(=O)N1
InChIInChI=1S/C31H43N5O6/c1-31(2,3)35-29(40)20-36(18-22-8-5-4-6-9-22)19-26(37)24-16-21-11-13-23(14-12-21)42-15-7-10-28(39)33-25(17-27(32)38)30(41)34-24/h4-6,8-9,11-14,24-26,37H,7,10,15-20H2,1-3H3,(H2,32,38)(H,33,39)(H,34,41)(H,35,40)
InChIKeyXKESIIFKQLAQEQ-UHFFFAOYSA-N
XLogP1.02
TPSA163.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.71
LogP ≤ 51.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[11-[2-[benzyl-[2-(tert-butylamino)-2-oxoethyl]amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide with MolForge

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Related Compounds

2-[11-[2-[(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide
CID 54223417
N-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]-1-[2-[8-(2-amino-2-oxoethyl)-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxyethyl]pyrrolidine-2-carboxamide
CID 1358
(2S)-N-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[(9S,12S)-9-(2-amino-2-oxoethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-2-hydroxyethyl]pyrrolidine-2-carboxamide
CID 21146764
2-[17-fluoro-13-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide
CID 71055822
tert-butyl N-[(2S,3R)-4-[[(8S,11S)-8-(3-amino-3-oxopropyl)-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 15953966
2-[13-[(1R)-2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-9-methyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide
CID 71055723
2-[13-[2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-9-methyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide
CID 22272335
(12S)-12-[(1R)-2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione
CID 71055771
N-(tert-butylcarbamoyl)-2-(dibenzylamino)acetamide
CID 55319008
(12S)-12-[(1R)-2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione
CID 89231611
2-[2-aminoethyl(2-phenylethyl)amino]-N-tert-butylacetamide
CID 120872102
N-tert-butyl-1-[2-hydroxy-2-(4,4,6,9-tetraoxo-8-propan-2-yl-2-oxa-4λ6-thia-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)ethyl]piperidine-2-carboxamide
CID 54492368

Frequently Asked Questions

What is the IUPAC name of 2-[11-[2-[benzyl-[2-(tert-butylamino)-2-oxoethyl]amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide?
The IUPAC name of 2-[11-[2-[benzyl-[2-(tert-butylamino)-2-oxoethyl]amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide (CID 54473874) is 2-[11-[2-[benzyl-[2-(tert-butylamino)-2-oxoethyl]amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide.
What is the SMILES notation for 2-[11-[2-[benzyl-[2-(tert-butylamino)-2-oxoethyl]amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide?
The canonical SMILES for 2-[11-[2-[benzyl-[2-(tert-butylamino)-2-oxoethyl]amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide is CC(C)(C)NC(=O)CN(Cc1ccccc1)CC(O)C1Cc2ccc(cc2)OCCCC(=O)NC(CC(N)=O)C(=O)N1.
What is the InChIKey of 2-[11-[2-[benzyl-[2-(tert-butylamino)-2-oxoethyl]amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide?
The InChIKey is XKESIIFKQLAQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O6/c1-31(2,3)35-29(40)20-36(18-22-8-5-4-6-9-22)19-26(37)24-16-21-11-13-23(14-12-21)42-15-7-10-28(39)33-25(17-27(32)38)30(41)34-24/h4-6,8-9,11-14,24-26,37H,7,10,15-20H2,1-3H3,(H2,32,38)(H,33,39)(H,34,41)(H,35,40).
What are the key properties of 2-[11-[2-[benzyl-[2-(tert-butylamino)-2-oxoethyl]amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide?
2-[11-[2-[benzyl-[2-(tert-butylamino)-2-oxoethyl]amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide has a molecular weight of 581.71 g/mol, XLogP of 1.02, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-[2-[benzyl-[2-(tert-butylamino)-2-oxoethyl]amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide is sourced from PubChem (CID 54473874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).