tert-butyl 2-[[1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;1,1-dichloroethane;2,2-dimethylpropane

C32H57Cl2N5O7 — CID 143359945

IUPACtert-butyl 2-[[1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;1,1-dichloroethane;2,2-dimethylpropane
SMILESCC(C)(C)C.CC(C)(C)OC(=O)CNC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C(C)(C)C.CC(Cl)Cl
InChIInChI=1S/C25H41N5O7.C5H12.C2H4Cl2/c1-24(2,3)19(29-23(36)27-13-17(31)37-25(4,5)6)22(35)30-11-7-8-16(30)21(34)28-15(12-14-9-10-14)18(32)20(26)33;1-5(2,3)4;1-2(3)4/h14-16,19H,7-13H2,1-6H3,(H2,26,33)(H,28,34)(H2,27,29,36);1-4H3;2H,1H3/t15?,16-,19?;;/m0../s1
InChIKeyMLSUTLYDEPGULB-YGEOZEOCSA-N
MW694.74 g/mol
LogP4.23
Rot. Bonds10

About tert-butyl 2-[[1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;1,1-dichloroethane;2,2-dimethylpropane

tert-butyl 2-[[1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;1,1-dichloroethane;2,2-dimethylpropane (PubChem CID 143359945) has the molecular formula C32H57Cl2N5O7 and a molecular weight of 694.74 g/mol. Its IUPAC name is tert-butyl 2-[[1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;1,1-dichloroethane;2,2-dimethylpropane.

Molecular Properties

Compound Nametert-butyl 2-[[1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;1,1-dichloroethane;2,2-dimethylpropane
PubChem CID143359945
Molecular FormulaC32H57Cl2N5O7
Molecular Weight694.74 g/mol
Exact Mass693.36
IUPAC Nametert-butyl 2-[[1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;1,1-dichloroethane;2,2-dimethylpropane
SMILESCC(C)(C)C.CC(C)(C)OC(=O)CNC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C(C)(C)C.CC(Cl)Cl
InChIInChI=1S/C25H41N5O7.C5H12.C2H4Cl2/c1-24(2,3)19(29-23(36)27-13-17(31)37-25(4,5)6)22(35)30-11-7-8-16(30)21(34)28-15(12-14-9-10-14)18(32)20(26)33;1-5(2,3)4;1-2(3)4/h14-16,19H,7-13H2,1-6H3,(H2,26,33)(H,28,34)(H2,27,29,36);1-4H3;2H,1H3/t15?,16-,19?;;/m0../s1
InChIKeyMLSUTLYDEPGULB-YGEOZEOCSA-N
XLogP4.23
TPSA177.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.74
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;1,1-dichloroethane;2,2-dimethylpropane with MolForge

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Related Compounds

(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-(cyclopropylmethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143360265
tert-butyl N-[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;dichloromethane
CID 158953740
tert-butyl 2-[[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;methanethiol;2-methylpropane
CID 143101961
N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-[cyclopropyl(methyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143362299
tert-butyl 2-[[2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]carbamoylamino]acetate
CID 143361995
benzyl 2-[[1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 143102484
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide
CID 58262796
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 70332502
tert-butyl 3-[[4-cyclopropyl-3-[[1-[2-[[2-(cyclopropylmethoxy)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxobutanoyl]amino]propanoate;cyclopropane;propane
CID 143101974
tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58263371
propan-2-yl 2-[[1-[2-[(1-amino-5-methyl-1,2-dioxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 143315023
[cyclopropyl(difluoro)methyl]phosphane;cyclopropylmethyl 2-[[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;propane
CID 143315487

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;1,1-dichloroethane;2,2-dimethylpropane?
The IUPAC name of tert-butyl 2-[[1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;1,1-dichloroethane;2,2-dimethylpropane (CID 143359945) is tert-butyl 2-[[1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;1,1-dichloroethane;2,2-dimethylpropane.
What is the SMILES notation for tert-butyl 2-[[1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;1,1-dichloroethane;2,2-dimethylpropane?
The canonical SMILES for tert-butyl 2-[[1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;1,1-dichloroethane;2,2-dimethylpropane is CC(C)(C)C.CC(C)(C)OC(=O)CNC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C(C)(C)C.CC(Cl)Cl.
What is the InChIKey of tert-butyl 2-[[1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;1,1-dichloroethane;2,2-dimethylpropane?
The InChIKey is MLSUTLYDEPGULB-YGEOZEOCSA-N. The full InChI is InChI=1S/C25H41N5O7.C5H12.C2H4Cl2/c1-24(2,3)19(29-23(36)27-13-17(31)37-25(4,5)6)22(35)30-11-7-8-16(30)21(34)28-15(12-14-9-10-14)18(32)20(26)33;1-5(2,3)4;1-2(3)4/h14-16,19H,7-13H2,1-6H3,(H2,26,33)(H,28,34)(H2,27,29,36);1-4H3;2H,1H3/t15?,16-,19?;;/m0../s1.
What are the key properties of tert-butyl 2-[[1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;1,1-dichloroethane;2,2-dimethylpropane?
tert-butyl 2-[[1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;1,1-dichloroethane;2,2-dimethylpropane has a molecular weight of 694.74 g/mol, XLogP of 4.23, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;1,1-dichloroethane;2,2-dimethylpropane is sourced from PubChem (CID 143359945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).