tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2R)-2-ethyl-1-[(1-pent-4-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C30H50N4O7S — CID 66806515

IUPACtert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2R)-2-ethyl-1-[(1-pent-4-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=CCCCC1(S(=O)(=O)NC(=O)[C@@]2(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C[C@H]2CC)CC1
InChIInChI=1S/C30H50N4O7S/c1-9-11-12-15-29(16-17-29)42(39,40)33-25(37)30(19-20(30)10-2)32-23(35)21-14-13-18-34(21)24(36)22(27(3,4)5)31-26(38)41-28(6,7)8/h9,20-22H,1,10-19H2,2-8H3,(H,31,38)(H,32,35)(H,33,37)/t20-,21+,22-,30-/m1/s1
InChIKeyKGAKFJIBJWFXKX-QSRNJZHASA-N
MW610.82 g/mol
LogP3.54
Rot. Bonds12

About tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2R)-2-ethyl-1-[(1-pent-4-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2R)-2-ethyl-1-[(1-pent-4-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 66806515) has the molecular formula C30H50N4O7S and a molecular weight of 610.82 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2R)-2-ethyl-1-[(1-pent-4-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2R)-2-ethyl-1-[(1-pent-4-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID66806515
Molecular FormulaC30H50N4O7S
Molecular Weight610.82 g/mol
Exact Mass610.34
IUPAC Nametert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2R)-2-ethyl-1-[(1-pent-4-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=CCCCC1(S(=O)(=O)NC(=O)[C@@]2(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C[C@H]2CC)CC1
InChIInChI=1S/C30H50N4O7S/c1-9-11-12-15-29(16-17-29)42(39,40)33-25(37)30(19-20(30)10-2)32-23(35)21-14-13-18-34(21)24(36)22(27(3,4)5)31-26(38)41-28(6,7)8/h9,20-22H,1,10-19H2,2-8H3,(H,31,38)(H,32,35)(H,33,37)/t20-,21+,22-,30-/m1/s1
InChIKeyKGAKFJIBJWFXKX-QSRNJZHASA-N
XLogP3.54
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.82
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2R)-2-ethyl-1-[(1-pent-4-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[2-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3,3-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 123658627
tert-butyl N-[1-[2-[[2-ethyl-1-[hydroxy-[[1-[9-(2-oxo-1-propan-2-yl-3H-benzimidazol-4-yl)non-4-enyl]cyclopropyl]sulfonylamino]methyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 123274800
tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 123521416
tert-butyl N-[(2S)-7-cyclopentyl-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate
CID 123710524
tert-butyl N-[1-(2-acetylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate;ethane;propane
CID 142573065
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 123511979
tert-butyl N-[1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-[4-(dimethylamino)but-2-enoyl-methylamino]-1-oxopropan-2-yl]carbamate
CID 91028099
ethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 143105469
(2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70285068
methyl (2S)-1-[[(2S)-1-[(2S)-2-[[(5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 163470411
trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70281996
[5-[[1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 23571476

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2R)-2-ethyl-1-[(1-pent-4-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2R)-2-ethyl-1-[(1-pent-4-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 66806515) is tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2R)-2-ethyl-1-[(1-pent-4-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2R)-2-ethyl-1-[(1-pent-4-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2R)-2-ethyl-1-[(1-pent-4-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CCCCC1(S(=O)(=O)NC(=O)[C@@]2(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C[C@H]2CC)CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2R)-2-ethyl-1-[(1-pent-4-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KGAKFJIBJWFXKX-QSRNJZHASA-N. The full InChI is InChI=1S/C30H50N4O7S/c1-9-11-12-15-29(16-17-29)42(39,40)33-25(37)30(19-20(30)10-2)32-23(35)21-14-13-18-34(21)24(36)22(27(3,4)5)31-26(38)41-28(6,7)8/h9,20-22H,1,10-19H2,2-8H3,(H,31,38)(H,32,35)(H,33,37)/t20-,21+,22-,30-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2R)-2-ethyl-1-[(1-pent-4-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2R)-2-ethyl-1-[(1-pent-4-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 610.82 g/mol, XLogP of 3.54, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2R)-2-ethyl-1-[(1-pent-4-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 66806515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).