benzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;benzyl (2S,3R,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;hydrochloride

C48H74ClN5O13S — CID 158646292

IUPACbenzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;benzyl (2S,3R,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1C[C@H](O)[C@H](O)[C@H]1C(=O)OCc1ccccc1.CC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(=O)N1C[C@H](O)[C@H](O)[C@H]1C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C30H47N3O8S.C18H26N2O5.ClH/c1-28(2,3)24(31-27(38)32-30(15-11-8-12-16-30)19-42(39,40)29(4,5)6)25(36)33-17-21(34)23(35)22(33)26(37)41-18-20-13-9-7-10-14-20;1-18(2,3)15(19)16(23)20-9-12(21)14(22)13(20)17(24)25-10-11-7-5-4-6-8-11;/h7,9-10,13-14,21-24,34-35H,8,11-12,15-19H2,1-6H3,(H2,31,32,38);4-8,12-15,21-22H,9-10,19H2,1-3H3;1H/t21-,22-,23-,24+;12-,13-,14-,15+;/m00./s1
InChIKeyQSJZXPFZHSEERQ-PZBRKBFMSA-N
MW996.66 g/mol
LogP2.75
Rot. Bonds12

About benzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;benzyl (2S,3R,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;hydrochloride

benzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;benzyl (2S,3R,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;hydrochloride (PubChem CID 158646292) has the molecular formula C48H74ClN5O13S and a molecular weight of 996.66 g/mol. Its IUPAC name is benzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;benzyl (2S,3R,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;benzyl (2S,3R,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;hydrochloride
PubChem CID158646292
Molecular FormulaC48H74ClN5O13S
Molecular Weight996.66 g/mol
Exact Mass995.47
IUPAC Namebenzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;benzyl (2S,3R,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1C[C@H](O)[C@H](O)[C@H]1C(=O)OCc1ccccc1.CC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(=O)N1C[C@H](O)[C@H](O)[C@H]1C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C30H47N3O8S.C18H26N2O5.ClH/c1-28(2,3)24(31-27(38)32-30(15-11-8-12-16-30)19-42(39,40)29(4,5)6)25(36)33-17-21(34)23(35)22(33)26(37)41-18-20-13-9-7-10-14-20;1-18(2,3)15(19)16(23)20-9-12(21)14(22)13(20)17(24)25-10-11-7-5-4-6-8-11;/h7,9-10,13-14,21-24,34-35H,8,11-12,15-19H2,1-6H3,(H2,31,32,38);4-8,12-15,21-22H,9-10,19H2,1-3H3;1H/t21-,22-,23-,24+;12-,13-,14-,15+;/m00./s1
InChIKeyQSJZXPFZHSEERQ-PZBRKBFMSA-N
XLogP2.75
TPSA275.43 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.66
LogP ≤ 52.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze benzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;benzyl (2S,3R,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;hydrochloride with MolForge

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Related Compounds

(3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid;benzyl (3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylate
CID 159184302
benzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate
CID 58814998
benzyl (2S,3R,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate
CID 58815013
methyl (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90083982
3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 75580295
(2S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide
CID 58814967
(1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2-carboxamide
CID 58766408
N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2-carboxamide
CID 143106204
(2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide
CID 58793648
(2S,5S)-N-(1-amino-1,2-dioxohept-6-yn-3-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58793643
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide
CID 143315233
benzyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 59677764

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;benzyl (2S,3R,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of benzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;benzyl (2S,3R,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;hydrochloride (CID 158646292) is benzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;benzyl (2S,3R,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for benzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;benzyl (2S,3R,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for benzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;benzyl (2S,3R,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;hydrochloride is CC(C)(C)[C@H](N)C(=O)N1C[C@H](O)[C@H](O)[C@H]1C(=O)OCc1ccccc1.CC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(=O)N1C[C@H](O)[C@H](O)[C@H]1C(=O)OCc1ccccc1.Cl.
What is the InChIKey of benzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;benzyl (2S,3R,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is QSJZXPFZHSEERQ-PZBRKBFMSA-N. The full InChI is InChI=1S/C30H47N3O8S.C18H26N2O5.ClH/c1-28(2,3)24(31-27(38)32-30(15-11-8-12-16-30)19-42(39,40)29(4,5)6)25(36)33-17-21(34)23(35)22(33)26(37)41-18-20-13-9-7-10-14-20;1-18(2,3)15(19)16(23)20-9-12(21)14(22)13(20)17(24)25-10-11-7-5-4-6-8-11;/h7,9-10,13-14,21-24,34-35H,8,11-12,15-19H2,1-6H3,(H2,31,32,38);4-8,12-15,21-22H,9-10,19H2,1-3H3;1H/t21-,22-,23-,24+;12-,13-,14-,15+;/m00./s1.
What are the key properties of benzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;benzyl (2S,3R,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;hydrochloride?
benzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;benzyl (2S,3R,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 996.66 g/mol, XLogP of 2.75, 12 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;benzyl (2S,3R,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 158646292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).