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

C42H56N4O7S2 — CID 45279075

IUPACtert-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
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(c3ccc(-c4ccccc4)cc3)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)CCCCCCCCCS2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C42H56N4O7S2/c1-5-31-26-42(31,38(49)45-55(51,52)33-23-24-33)44-36(47)35-27-41(32-21-19-30(20-22-32)29-16-12-11-13-17-29)28-46(35)37(48)34(43-39(50)53-40(2,3)4)18-14-9-7-6-8-10-15-25-54-41/h5,11-13,16-17,19-22,31,33-35H,1,6-10,14-15,18,23-28H2,2-4H3,(H,43,50)(H,44,47)(H,45,49)/t31-,34+,35+,41-,42-/m1/s1
InChIKeyHFPZZIROSGEERG-RVTVEXAISA-N
MW793.06 g/mol
LogP6.58
Rot. Bonds9

About 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

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 (PubChem CID 45279075) has the molecular formula C42H56N4O7S2 and a molecular weight of 793.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID45279075
Molecular FormulaC42H56N4O7S2
Molecular Weight793.06 g/mol
Exact Mass792.36
IUPAC Nametert-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
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(c3ccc(-c4ccccc4)cc3)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)CCCCCCCCCS2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C42H56N4O7S2/c1-5-31-26-42(31,38(49)45-55(51,52)33-23-24-33)44-36(47)35-27-41(32-21-19-30(20-22-32)29-16-12-11-13-17-29)28-46(35)37(48)34(43-39(50)53-40(2,3)4)18-14-9-7-6-8-10-15-25-54-41/h5,11-13,16-17,19-22,31,33-35H,1,6-10,14-15,18,23-28H2,2-4H3,(H,43,50)(H,44,47)(H,45,49)/t31-,34+,35+,41-,42-/m1/s1
InChIKeyHFPZZIROSGEERG-RVTVEXAISA-N
XLogP6.58
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.06
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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,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
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
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-[(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-[(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
(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)-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-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(2,3-dihydro-1H-inden-2-yl)-6-oxo-5-phenylpyridazin-1-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 24950447
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-[(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
(4-phenylphenyl)methyl (1S,4S,7E,14S)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate
CID 25134413

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(c3ccc(-c4ccccc4)cc3)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)CCCCCCCCCS2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of 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?
The InChIKey is HFPZZIROSGEERG-RVTVEXAISA-N. The full InChI is InChI=1S/C42H56N4O7S2/c1-5-31-26-42(31,38(49)45-55(51,52)33-23-24-33)44-36(47)35-27-41(32-21-19-30(20-22-32)29-16-12-11-13-17-29)28-46(35)37(48)34(43-39(50)53-40(2,3)4)18-14-9-7-6-8-10-15-25-54-41/h5,11-13,16-17,19-22,31,33-35H,1,6-10,14-15,18,23-28H2,2-4H3,(H,43,50)(H,44,47)(H,45,49)/t31-,34+,35+,41-,42-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 793.06 g/mol, XLogP of 6.58, 9 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,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 is sourced from PubChem (CID 45279075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).