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

C28H44N4O7S — CID 54492368

IUPACN-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
SMILESCC(C)C1NC(=O)CS(=O)(=O)COc2ccc(cc2)CC(C(O)CN2CCCCC2C(=O)NC(C)(C)C)NC1=O
InChIInChI=1S/C28H44N4O7S/c1-18(2)25-27(36)29-21(23(33)15-32-13-7-6-8-22(32)26(35)31-28(3,4)5)14-19-9-11-20(12-10-19)39-17-40(37,38)16-24(34)30-25/h9-12,18,21-23,25,33H,6-8,13-17H2,1-5H3,(H,29,36)(H,30,34)(H,31,35)
InChIKeyXWPXQYBMGVKMIA-UHFFFAOYSA-N
MW580.75 g/mol
LogP0.75
Rot. Bonds5

About 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

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 (PubChem CID 54492368) has the molecular formula C28H44N4O7S and a molecular weight of 580.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID54492368
Molecular FormulaC28H44N4O7S
Molecular Weight580.75 g/mol
Exact Mass580.29
IUPAC NameN-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
SMILESCC(C)C1NC(=O)CS(=O)(=O)COc2ccc(cc2)CC(C(O)CN2CCCCC2C(=O)NC(C)(C)C)NC1=O
InChIInChI=1S/C28H44N4O7S/c1-18(2)25-27(36)29-21(23(33)15-32-13-7-6-8-22(32)26(35)31-28(3,4)5)14-19-9-11-20(12-10-19)39-17-40(37,38)16-24(34)30-25/h9-12,18,21-23,25,33H,6-8,13-17H2,1-5H3,(H,29,36)(H,30,34)(H,31,35)
InChIKeyXWPXQYBMGVKMIA-UHFFFAOYSA-N
XLogP0.75
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.75
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
(2S)-1-[(2R,3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylpiperidine-2-carboxamide
CID 10837115
(2S)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butylpyrrolidine-2-carboxamide;molecular nitrogen
CID 131719114
[(7S,10S,13S)-7-formyl-9,12-dioxo-10-propan-2-yl-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-(1H-pyrrole-2-carbonyl)azanium
CID 143658896
N-tert-butyl-1-(2-pyridin-4-ylethyl)piperidine-2-carboxamide
CID 56787449
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
methyl (7S,10S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12-dioxo-10-propan-2-yl-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxylate
CID 66847442
N-(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxamide
CID 54041887
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
1-(2-aminopropyl)-N-methylpiperidine-2-carboxamide
CID 102688966
(6S,12R,15S,18S)-N-benzyl-15-methyl-4,7,13,16-tetraoxo-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide
CID 131898437

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1NC(=O)CS(=O)(=O)COc2ccc(cc2)CC(C(O)CN2CCCCC2C(=O)NC(C)(C)C)NC1=O.
What is the InChIKey of 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?
The InChIKey is XWPXQYBMGVKMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O7S/c1-18(2)25-27(36)29-21(23(33)15-32-13-7-6-8-22(32)26(35)31-28(3,4)5)14-19-9-11-20(12-10-19)39-17-40(37,38)16-24(34)30-25/h9-12,18,21-23,25,33H,6-8,13-17H2,1-5H3,(H,29,36)(H,30,34)(H,31,35).
What are the key properties of 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?
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 has a molecular weight of 580.75 g/mol, XLogP of 0.75, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54492368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).