[1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinate

C25H42N5O7S- — CID 145490314

IUPAC[1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinate
SMILESCC(C)(C)[C@H](NC(=O)NC1(CS(=O)[O-])CCCCC1)C(O)N1CCC[C@H]1C(=O)NCC(=O)C(=O)NC1CC1
InChIInChI=1S/C25H43N5O7S/c1-24(2,3)19(28-23(35)29-25(15-38(36)37)11-5-4-6-12-25)22(34)30-13-7-8-17(30)20(32)26-14-18(31)21(33)27-16-9-10-16/h16-17,19,22,34H,4-15H2,1-3H3,(H,26,32)(H,27,33)(H,36,37)(H2,28,29,35)/p-1/t17-,19+,22?/m0/s1
InChIKeyYIIZQKIBCWFTIG-IQOYXIRXSA-M
MW556.71 g/mol
LogP0.03
Rot. Bonds11

About [1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinate

[1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinate (PubChem CID 145490314) has the molecular formula C25H42N5O7S- and a molecular weight of 556.71 g/mol. Its IUPAC name is [1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinate.

Molecular Properties

Compound Name[1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinate
PubChem CID145490314
Molecular FormulaC25H42N5O7S-
Molecular Weight556.71 g/mol
Exact Mass556.28
IUPAC Name[1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinate
SMILESCC(C)(C)[C@H](NC(=O)NC1(CS(=O)[O-])CCCCC1)C(O)N1CCC[C@H]1C(=O)NCC(=O)C(=O)NC1CC1
InChIInChI=1S/C25H43N5O7S/c1-24(2,3)19(28-23(35)29-25(15-38(36)37)11-5-4-6-12-25)22(34)30-13-7-8-17(30)20(32)26-14-18(31)21(33)27-16-9-10-16/h16-17,19,22,34H,4-15H2,1-3H3,(H,26,32)(H,27,33)(H,36,37)(H2,28,29,35)/p-1/t17-,19+,22?/m0/s1
InChIKeyYIIZQKIBCWFTIG-IQOYXIRXSA-M
XLogP0.03
TPSA180.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 50.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-[[(1S)-2-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]methanesulfinate
CID 145490341
[1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid
CID 71057854
[1-[[[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-hydroxymethyl]amino]cyclohexyl]methanesulfinic acid
CID 145490301
(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[methyl-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide
CID 71057794
(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(morpholin-4-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide
CID 71057813
(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-[[1-[(5S)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 71057636
(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-formamido-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide
CID 145490279
(1S,2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide
CID 143540619
(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143352403
butane;N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[2-[[1-(1,1-dioxothietan-2-yl)cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide;ethane;2-methylpropane
CID 143106254
butane;1-[2-(cyclohexylcarbamoylamino)-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide;1-methylidenethiolane 1-oxide
CID 143106150
(2R)-N-[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[3-(cyclobutylamino)-2,3-dioxopropyl]carbamoyl]-4-(2-cyclobutylpropan-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 143787447

Frequently Asked Questions

What is the IUPAC name of [1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinate?
The IUPAC name of [1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinate (CID 145490314) is [1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinate.
What is the SMILES notation for [1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinate?
The canonical SMILES for [1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinate is CC(C)(C)[C@H](NC(=O)NC1(CS(=O)[O-])CCCCC1)C(O)N1CCC[C@H]1C(=O)NCC(=O)C(=O)NC1CC1.
What is the InChIKey of [1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinate?
The InChIKey is YIIZQKIBCWFTIG-IQOYXIRXSA-M. The full InChI is InChI=1S/C25H43N5O7S/c1-24(2,3)19(28-23(35)29-25(15-38(36)37)11-5-4-6-12-25)22(34)30-13-7-8-17(30)20(32)26-14-18(31)21(33)27-16-9-10-16/h16-17,19,22,34H,4-15H2,1-3H3,(H,26,32)(H,27,33)(H,36,37)(H2,28,29,35)/p-1/t17-,19+,22?/m0/s1.
What are the key properties of [1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinate?
[1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinate has a molecular weight of 556.71 g/mol, XLogP of 0.03, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinate is sourced from PubChem (CID 145490314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).