tert-butyl N-methyl-N-[2-[[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoyl]amino]ethyl]carbamate

C33H33N5O7S2 — CID 139394236

IUPACtert-butyl N-methyl-N-[2-[[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoyl]amino]ethyl]carbamate
SMILESCN(CCNC(=O)c1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C33H33N5O7S2/c1-33(2,3)45-32(42)38(4)16-15-34-28(39)20-9-11-21(12-10-20)31-36-19-23(46-31)18-35-29(40)22-13-14-27-25(17-22)37-30(41)24-7-5-6-8-26(24)47(27,43)44/h5-14,17,19H,15-16,18H2,1-4H3,(H,34,39)(H,35,40)(H,37,41)
InChIKeyAUNJORSLLNTTSV-UHFFFAOYSA-N
MW675.79 g/mol
LogP4.74
Rot. Bonds8

About tert-butyl N-methyl-N-[2-[[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoyl]amino]ethyl]carbamate

tert-butyl N-methyl-N-[2-[[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoyl]amino]ethyl]carbamate (PubChem CID 139394236) has the molecular formula C33H33N5O7S2 and a molecular weight of 675.79 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoyl]amino]ethyl]carbamate
PubChem CID139394236
Molecular FormulaC33H33N5O7S2
Molecular Weight675.79 g/mol
Exact Mass675.18
IUPAC Nametert-butyl N-methyl-N-[2-[[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoyl]amino]ethyl]carbamate
SMILESCN(CCNC(=O)c1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C33H33N5O7S2/c1-33(2,3)45-32(42)38(4)16-15-34-28(39)20-9-11-21(12-10-20)31-36-19-23(46-31)18-35-29(40)22-13-14-27-25(17-22)37-30(41)24-7-5-6-8-26(24)47(27,43)44/h5-14,17,19H,15-16,18H2,1-4H3,(H,34,39)(H,35,40)(H,37,41)
InChIKeyAUNJORSLLNTTSV-UHFFFAOYSA-N
XLogP4.74
TPSA163.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.79
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-methyl-N-[2-[[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoyl]amino]ethyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

N-[[2-[4-(tert-butylcarbamoyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 139394178
tert-butyl N-[[2-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate
CID 126719607
N-[[2-[4-[2-(chloroamino)ethylcarbamoyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719590
N-[[2-(4-aminophenyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719448
N-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 139394273
lithium;methyl 4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoate;4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoic acid;hydroxide
CID 159108732
N-[[2-[4-[4-[methyl(propan-2-yl)amino]butyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 140907450
N-[[2-[4-[4-[cyclopropyl(methyl)amino]butyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 140907484
tert-butyl N-[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]carbamate
CID 126719441
6,11,11-trioxo-N-[[2-(4-pyrazol-1-ylphenyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719439
N-[[2-[4-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 139394209
6,11,11-trioxo-N-[[2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719636

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoyl]amino]ethyl]carbamate (CID 139394236) is tert-butyl N-methyl-N-[2-[[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoyl]amino]ethyl]carbamate is CN(CCNC(=O)c1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[2-[[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoyl]amino]ethyl]carbamate?
The InChIKey is AUNJORSLLNTTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O7S2/c1-33(2,3)45-32(42)38(4)16-15-34-28(39)20-9-11-21(12-10-20)31-36-19-23(46-31)18-35-29(40)22-13-14-27-25(17-22)37-30(41)24-7-5-6-8-26(24)47(27,43)44/h5-14,17,19H,15-16,18H2,1-4H3,(H,34,39)(H,35,40)(H,37,41).
What are the key properties of tert-butyl N-methyl-N-[2-[[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoyl]amino]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoyl]amino]ethyl]carbamate has a molecular weight of 675.79 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoyl]amino]ethyl]carbamate is sourced from PubChem (CID 139394236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).