butane;1-[2-(cyclohexylcarbamoylamino)-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide;1-methylidenethiolane 1-oxide

C32H57N5O6S — CID 143106150

IUPACbutane;1-[2-(cyclohexylcarbamoylamino)-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide;1-methylidenethiolane 1-oxide
SMILESC=S1(=O)CCCC1.CC(C)C(NC(=O)NC1CCCCC1)C(=O)N1CCCC1C(=O)NCC(=O)C(=O)NC1CC1.CCCC
InChIInChI=1S/C23H37N5O5.C5H10OS.C4H10/c1-14(2)19(27-23(33)26-15-7-4-3-5-8-15)22(32)28-12-6-9-17(28)20(30)24-13-18(29)21(31)25-16-10-11-16;1-7(6)4-2-3-5-7;1-3-4-2/h14-17,19H,3-13H2,1-2H3,(H,24,30)(H,25,31)(H2,26,27,33);1-5H2;3-4H2,1-2H3
InChIKeyHNPOUXHFELPYFI-UHFFFAOYSA-N
MW639.90 g/mol
LogP2.90
Rot. Bonds10

About butane;1-[2-(cyclohexylcarbamoylamino)-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide;1-methylidenethiolane 1-oxide

butane;1-[2-(cyclohexylcarbamoylamino)-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide;1-methylidenethiolane 1-oxide (PubChem CID 143106150) has the molecular formula C32H57N5O6S and a molecular weight of 639.90 g/mol. Its IUPAC name is butane;1-[2-(cyclohexylcarbamoylamino)-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide;1-methylidenethiolane 1-oxide.

Molecular Properties

Compound Namebutane;1-[2-(cyclohexylcarbamoylamino)-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide;1-methylidenethiolane 1-oxide
PubChem CID143106150
Molecular FormulaC32H57N5O6S
Molecular Weight639.90 g/mol
Exact Mass639.40
IUPAC Namebutane;1-[2-(cyclohexylcarbamoylamino)-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide;1-methylidenethiolane 1-oxide
SMILESC=S1(=O)CCCC1.CC(C)C(NC(=O)NC1CCCCC1)C(=O)N1CCCC1C(=O)NCC(=O)C(=O)NC1CC1.CCCC
InChIInChI=1S/C23H37N5O5.C5H10OS.C4H10/c1-14(2)19(27-23(33)26-15-7-4-3-5-8-15)22(32)28-12-6-9-17(28)20(30)24-13-18(29)21(31)25-16-10-11-16;1-7(6)4-2-3-5-7;1-3-4-2/h14-17,19H,3-13H2,1-2H3,(H,24,30)(H,25,31)(H2,26,27,33);1-5H2;3-4H2,1-2H3
InChIKeyHNPOUXHFELPYFI-UHFFFAOYSA-N
XLogP2.90
TPSA153.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.90
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-formamido-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide
CID 145490279
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
(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
[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-(morpholin-4-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide
CID 71057813
(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-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143352403
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide
CID 11176463
1-[2-[3-(tert-butylsulfinylmethyl)octan-3-ylcarbamoylamino]-3-methoxy-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide
CID 143356304
(2S)-1-N-cyclohexyl-2-N-(2-methylpropyl)pyrrolidine-1,2-dicarboxamide
CID 1468475

Frequently Asked Questions

What is the IUPAC name of butane;1-[2-(cyclohexylcarbamoylamino)-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide;1-methylidenethiolane 1-oxide?
The IUPAC name of butane;1-[2-(cyclohexylcarbamoylamino)-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide;1-methylidenethiolane 1-oxide (CID 143106150) is butane;1-[2-(cyclohexylcarbamoylamino)-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide;1-methylidenethiolane 1-oxide.
What is the SMILES notation for butane;1-[2-(cyclohexylcarbamoylamino)-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide;1-methylidenethiolane 1-oxide?
The canonical SMILES for butane;1-[2-(cyclohexylcarbamoylamino)-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide;1-methylidenethiolane 1-oxide is C=S1(=O)CCCC1.CC(C)C(NC(=O)NC1CCCCC1)C(=O)N1CCCC1C(=O)NCC(=O)C(=O)NC1CC1.CCCC.
What is the InChIKey of butane;1-[2-(cyclohexylcarbamoylamino)-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide;1-methylidenethiolane 1-oxide?
The InChIKey is HNPOUXHFELPYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O5.C5H10OS.C4H10/c1-14(2)19(27-23(33)26-15-7-4-3-5-8-15)22(32)28-12-6-9-17(28)20(30)24-13-18(29)21(31)25-16-10-11-16;1-7(6)4-2-3-5-7;1-3-4-2/h14-17,19H,3-13H2,1-2H3,(H,24,30)(H,25,31)(H2,26,27,33);1-5H2;3-4H2,1-2H3.
What are the key properties of butane;1-[2-(cyclohexylcarbamoylamino)-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide;1-methylidenethiolane 1-oxide?
butane;1-[2-(cyclohexylcarbamoylamino)-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide;1-methylidenethiolane 1-oxide has a molecular weight of 639.90 g/mol, XLogP of 2.90, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-[2-(cyclohexylcarbamoylamino)-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide;1-methylidenethiolane 1-oxide is sourced from PubChem (CID 143106150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).