tert-butyl N-[(3S,14S,17S)-14-[2-[(4-methylphenyl)sulfonylmethylamino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate

C36H56N4O8S — CID 143025424

IUPACtert-butyl N-[(3S,14S,17S)-14-[2-[(4-methylphenyl)sulfonylmethylamino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate
SMILESCc1ccc(S(=O)(=O)CNC(=O)C(=O)[C@@H]2CCCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3CC(C(C)C)C[C@H]3C(=O)N2)cc1
InChIInChI=1S/C36H56N4O8S/c1-24(2)26-21-30-32(42)38-28(31(41)33(43)37-23-49(46,47)27-19-17-25(3)18-20-27)15-13-11-9-7-8-10-12-14-16-29(34(44)40(30)22-26)39-35(45)48-36(4,5)6/h17-20,24,26,28-30H,7-16,21-23H2,1-6H3,(H,37,43)(H,38,42)(H,39,45)/t26?,28-,29-,30-/m0/s1
InChIKeyYNXMGHXANPCEBU-MMEARPQQSA-N
MW704.93 g/mol
LogP4.58
Rot. Bonds7

About tert-butyl N-[(3S,14S,17S)-14-[2-[(4-methylphenyl)sulfonylmethylamino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate

tert-butyl N-[(3S,14S,17S)-14-[2-[(4-methylphenyl)sulfonylmethylamino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate (PubChem CID 143025424) has the molecular formula C36H56N4O8S and a molecular weight of 704.93 g/mol. Its IUPAC name is tert-butyl N-[(3S,14S,17S)-14-[2-[(4-methylphenyl)sulfonylmethylamino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,14S,17S)-14-[2-[(4-methylphenyl)sulfonylmethylamino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate
PubChem CID143025424
Molecular FormulaC36H56N4O8S
Molecular Weight704.93 g/mol
Exact Mass704.38
IUPAC Nametert-butyl N-[(3S,14S,17S)-14-[2-[(4-methylphenyl)sulfonylmethylamino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate
SMILESCc1ccc(S(=O)(=O)CNC(=O)C(=O)[C@@H]2CCCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3CC(C(C)C)C[C@H]3C(=O)N2)cc1
InChIInChI=1S/C36H56N4O8S/c1-24(2)26-21-30-32(42)38-28(31(41)33(43)37-23-49(46,47)27-19-17-25(3)18-20-27)15-13-11-9-7-8-10-12-14-16-29(34(44)40(30)22-26)39-35(45)48-36(4,5)6/h17-20,24,26,28-30H,7-16,21-23H2,1-6H3,(H,37,43)(H,38,42)(H,39,45)/t26?,28-,29-,30-/m0/s1
InChIKeyYNXMGHXANPCEBU-MMEARPQQSA-N
XLogP4.58
TPSA168.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.93
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3S,14S,17S,19S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate
CID 143024993
N-cyclopropyl-2-[(3S,13S,16S)-3-[[1-[(1-ethoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]-2,15-dioxo-18-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxoacetamide
CID 143801100
methyl (3S,9E,13S,16S,18S)-18-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate
CID 58928124
tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate
CID 16755999
tert-butyl N-[(3S,12S,15S,16R)-12-[2-(cyclopropylamino)-2-oxoacetyl]-16-ethenyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-3-yl]carbamate
CID 70335686
tert-butyl N-[(3S,13S,16S,18S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-18-(2-methylbut-3-yn-2-yl)-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate
CID 143801113
tert-butyl N-[(14S,17S,18R,20S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate
CID 86572579
ethyl 18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 76602499
tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
CID 67213765
methyl 18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 76604968
2-methylpropyl N-[(3S,14S)-11-[2-[[2-(cyclohexa-2,4-dien-1-ylamino)-2-oxoethyl]amino]-2-oxoacetyl]-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecan-3-yl]carbamate
CID 143801226
tert-butyl N-[(1S,4R,6R,14S,18R)-18-hydroxy-2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
CID 67575114

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,14S,17S)-14-[2-[(4-methylphenyl)sulfonylmethylamino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,14S,17S)-14-[2-[(4-methylphenyl)sulfonylmethylamino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate (CID 143025424) is tert-butyl N-[(3S,14S,17S)-14-[2-[(4-methylphenyl)sulfonylmethylamino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,14S,17S)-14-[2-[(4-methylphenyl)sulfonylmethylamino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,14S,17S)-14-[2-[(4-methylphenyl)sulfonylmethylamino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate is Cc1ccc(S(=O)(=O)CNC(=O)C(=O)[C@@H]2CCCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3CC(C(C)C)C[C@H]3C(=O)N2)cc1.
What is the InChIKey of tert-butyl N-[(3S,14S,17S)-14-[2-[(4-methylphenyl)sulfonylmethylamino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate?
The InChIKey is YNXMGHXANPCEBU-MMEARPQQSA-N. The full InChI is InChI=1S/C36H56N4O8S/c1-24(2)26-21-30-32(42)38-28(31(41)33(43)37-23-49(46,47)27-19-17-25(3)18-20-27)15-13-11-9-7-8-10-12-14-16-29(34(44)40(30)22-26)39-35(45)48-36(4,5)6/h17-20,24,26,28-30H,7-16,21-23H2,1-6H3,(H,37,43)(H,38,42)(H,39,45)/t26?,28-,29-,30-/m0/s1.
What are the key properties of tert-butyl N-[(3S,14S,17S)-14-[2-[(4-methylphenyl)sulfonylmethylamino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate?
tert-butyl N-[(3S,14S,17S)-14-[2-[(4-methylphenyl)sulfonylmethylamino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate has a molecular weight of 704.93 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,14S,17S)-14-[2-[(4-methylphenyl)sulfonylmethylamino]-2-oxoacetyl]-2,16-dioxo-19-propan-2-yl-1,15-diazabicyclo[15.3.0]icosan-3-yl]carbamate is sourced from PubChem (CID 143025424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).