tert-butyl N-[(3S,8E,12R,14S)-14-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-2-oxo-12-(4-phenylphenyl)-2λ4-thia-1-azabicyclo[10.2.1]pentadec-8-en-3-yl]carbamate

C40H52N4O7S2 — CID 67217766

IUPACtert-butyl N-[(3S,8E,12R,14S)-14-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-2-oxo-12-(4-phenylphenyl)-2λ4-thia-1-azabicyclo[10.2.1]pentadec-8-en-3-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(c3ccc(-c4ccccc4)cc3)CC/C=C/CCCC[C@@H](NC(=O)OC(C)(C)C)S(=O)N1C2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C40H52N4O7S2/c1-5-30-25-40(30,36(46)43-53(49,50)32-22-23-32)42-35(45)33-26-39(31-20-18-29(19-21-31)28-15-11-10-12-16-28)24-14-9-7-6-8-13-17-34(52(48)44(33)27-39)41-37(47)51-38(2,3)4/h5,7,9-12,15-16,18-21,30,32-34H,1,6,8,13-14,17,22-27H2,2-4H3,(H,41,47)(H,42,45)(H,43,46)/b9-7+/t30-,33+,34+,39+,40-,52?/m1/s1
InChIKeyGPXWPHDPKSWQTL-GIECGVDXSA-N
MW765.01 g/mol
LogP5.76
Rot. Bonds9

About tert-butyl N-[(3S,8E,12R,14S)-14-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-2-oxo-12-(4-phenylphenyl)-2λ4-thia-1-azabicyclo[10.2.1]pentadec-8-en-3-yl]carbamate

tert-butyl N-[(3S,8E,12R,14S)-14-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-2-oxo-12-(4-phenylphenyl)-2λ4-thia-1-azabicyclo[10.2.1]pentadec-8-en-3-yl]carbamate (PubChem CID 67217766) has the molecular formula C40H52N4O7S2 and a molecular weight of 765.01 g/mol. Its IUPAC name is tert-butyl N-[(3S,8E,12R,14S)-14-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-2-oxo-12-(4-phenylphenyl)-2λ4-thia-1-azabicyclo[10.2.1]pentadec-8-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,8E,12R,14S)-14-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-2-oxo-12-(4-phenylphenyl)-2λ4-thia-1-azabicyclo[10.2.1]pentadec-8-en-3-yl]carbamate
PubChem CID67217766
Molecular FormulaC40H52N4O7S2
Molecular Weight765.01 g/mol
Exact Mass764.33
IUPAC Nametert-butyl N-[(3S,8E,12R,14S)-14-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-2-oxo-12-(4-phenylphenyl)-2λ4-thia-1-azabicyclo[10.2.1]pentadec-8-en-3-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(c3ccc(-c4ccccc4)cc3)CC/C=C/CCCC[C@@H](NC(=O)OC(C)(C)C)S(=O)N1C2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C40H52N4O7S2/c1-5-30-25-40(30,36(46)43-53(49,50)32-22-23-32)42-35(45)33-26-39(31-20-18-29(19-21-31)28-15-11-10-12-16-28)24-14-9-7-6-8-13-17-34(52(48)44(33)27-39)41-37(47)51-38(2,3)4/h5,7,9-12,15-16,18-21,30,32-34H,1,6,8,13-14,17,22-27H2,2-4H3,(H,41,47)(H,42,45)(H,43,46)/b9-7+/t30-,33+,34+,39+,40-,52?/m1/s1
InChIKeyGPXWPHDPKSWQTL-GIECGVDXSA-N
XLogP5.76
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.01
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S,8E,12R,14S)-14-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-2-oxo-12-(4-phenylphenyl)-2λ4-thia-1-azabicyclo[10.2.1]pentadec-8-en-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3S,14R,16S)-16-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-2-oxo-14-(4-phenylphenyl)-13-thia-1-azabicyclo[12.2.1]heptadecan-3-yl]carbamate
CID 59269827
tert-butyl N-[(3S,14S,16S)-16-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-2-oxo-14-(4-phenylphenyl)-13-thia-1-azabicyclo[12.2.1]heptadecan-3-yl]carbamate
CID 45279075
tert-butyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 157104773
cyclopentyl N-[(2S)-1-[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(4-phenylphenyl)imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 53237799
tert-butyl N-[(2S)-1-[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methoxy-6-phenylpyrimidin-4-yl)imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 53236214
tert-butyl N-[1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]carbamoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 143680870
tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 163787397
tert-butyl N-[(2S)-1-[(2R,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2-phenylphenyl)carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 10395296
tert-butyl N-[(1R,12Z,17S,20S,23S)-20-cyclopentyl-23-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3,18,21-trioxo-2,15-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraen-17-yl]carbamate
CID 140665129
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methoxy-4-(4-phenoxyphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 71714402
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-(3-methylpentanoyl)-4-(4-phenylphenyl)pyrrolidine-2-carboxamide
CID 70300449
tert-butyl N-[[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-1-carbonyl]amino]carbamate
CID 25134902

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,8E,12R,14S)-14-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-2-oxo-12-(4-phenylphenyl)-2λ4-thia-1-azabicyclo[10.2.1]pentadec-8-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,8E,12R,14S)-14-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-2-oxo-12-(4-phenylphenyl)-2λ4-thia-1-azabicyclo[10.2.1]pentadec-8-en-3-yl]carbamate (CID 67217766) is tert-butyl N-[(3S,8E,12R,14S)-14-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-2-oxo-12-(4-phenylphenyl)-2λ4-thia-1-azabicyclo[10.2.1]pentadec-8-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,8E,12R,14S)-14-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-2-oxo-12-(4-phenylphenyl)-2λ4-thia-1-azabicyclo[10.2.1]pentadec-8-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,8E,12R,14S)-14-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-2-oxo-12-(4-phenylphenyl)-2λ4-thia-1-azabicyclo[10.2.1]pentadec-8-en-3-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(c3ccc(-c4ccccc4)cc3)CC/C=C/CCCC[C@@H](NC(=O)OC(C)(C)C)S(=O)N1C2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of tert-butyl N-[(3S,8E,12R,14S)-14-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-2-oxo-12-(4-phenylphenyl)-2λ4-thia-1-azabicyclo[10.2.1]pentadec-8-en-3-yl]carbamate?
The InChIKey is GPXWPHDPKSWQTL-GIECGVDXSA-N. The full InChI is InChI=1S/C40H52N4O7S2/c1-5-30-25-40(30,36(46)43-53(49,50)32-22-23-32)42-35(45)33-26-39(31-20-18-29(19-21-31)28-15-11-10-12-16-28)24-14-9-7-6-8-13-17-34(52(48)44(33)27-39)41-37(47)51-38(2,3)4/h5,7,9-12,15-16,18-21,30,32-34H,1,6,8,13-14,17,22-27H2,2-4H3,(H,41,47)(H,42,45)(H,43,46)/b9-7+/t30-,33+,34+,39+,40-,52?/m1/s1.
What are the key properties of tert-butyl N-[(3S,8E,12R,14S)-14-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-2-oxo-12-(4-phenylphenyl)-2λ4-thia-1-azabicyclo[10.2.1]pentadec-8-en-3-yl]carbamate?
tert-butyl N-[(3S,8E,12R,14S)-14-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-2-oxo-12-(4-phenylphenyl)-2λ4-thia-1-azabicyclo[10.2.1]pentadec-8-en-3-yl]carbamate has a molecular weight of 765.01 g/mol, XLogP of 5.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,8E,12R,14S)-14-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-2-oxo-12-(4-phenylphenyl)-2λ4-thia-1-azabicyclo[10.2.1]pentadec-8-en-3-yl]carbamate is sourced from PubChem (CID 67217766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).