(2S,4S)-N-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-formyl-4-propan-2-ylpyrrolidine-2-carboxamide;2-(3,3-dimethylbutan-2-ylcarbamoylamino)-N,N-dimethylacetamide;propane

C30H57N7O6 — CID 143361848

IUPAC(2S,4S)-N-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-formyl-4-propan-2-ylpyrrolidine-2-carboxamide;2-(3,3-dimethylbutan-2-ylcarbamoylamino)-N,N-dimethylacetamide;propane
SMILESCC(C)[C@@H]1C[C@@H](C(=O)NC(NC2CCC2)C(=O)C(N)=O)N(C=O)C1.CC(NC(=O)NCC(=O)N(C)C)C(C)(C)C.CCC
InChIInChI=1S/C16H26N4O4.C11H23N3O2.C3H8/c1-9(2)10-6-12(20(7-10)8-21)16(24)19-15(13(22)14(17)23)18-11-4-3-5-11;1-8(11(2,3)4)13-10(16)12-7-9(15)14(5)6;1-3-2/h8-12,15,18H,3-7H2,1-2H3,(H2,17,23)(H,19,24);8H,7H2,1-6H3,(H2,12,13,16);3H2,1-2H3/t10-,12+,15?;;/m1../s1
InChIKeyJAQYGPNLEICICC-ANYVQCFBSA-N
MW611.83 g/mol
LogP1.35
Rot. Bonds11

About (2S,4S)-N-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-formyl-4-propan-2-ylpyrrolidine-2-carboxamide;2-(3,3-dimethylbutan-2-ylcarbamoylamino)-N,N-dimethylacetamide;propane

(2S,4S)-N-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-formyl-4-propan-2-ylpyrrolidine-2-carboxamide;2-(3,3-dimethylbutan-2-ylcarbamoylamino)-N,N-dimethylacetamide;propane (PubChem CID 143361848) has the molecular formula C30H57N7O6 and a molecular weight of 611.83 g/mol. Its IUPAC name is (2S,4S)-N-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-formyl-4-propan-2-ylpyrrolidine-2-carboxamide;2-(3,3-dimethylbutan-2-ylcarbamoylamino)-N,N-dimethylacetamide;propane.

Molecular Properties

Compound Name(2S,4S)-N-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-formyl-4-propan-2-ylpyrrolidine-2-carboxamide;2-(3,3-dimethylbutan-2-ylcarbamoylamino)-N,N-dimethylacetamide;propane
PubChem CID143361848
Molecular FormulaC30H57N7O6
Molecular Weight611.83 g/mol
Exact Mass611.44
IUPAC Name(2S,4S)-N-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-formyl-4-propan-2-ylpyrrolidine-2-carboxamide;2-(3,3-dimethylbutan-2-ylcarbamoylamino)-N,N-dimethylacetamide;propane
SMILESCC(C)[C@@H]1C[C@@H](C(=O)NC(NC2CCC2)C(=O)C(N)=O)N(C=O)C1.CC(NC(=O)NCC(=O)N(C)C)C(C)(C)C.CCC
InChIInChI=1S/C16H26N4O4.C11H23N3O2.C3H8/c1-9(2)10-6-12(20(7-10)8-21)16(24)19-15(13(22)14(17)23)18-11-4-3-5-11;1-8(11(2,3)4)13-10(16)12-7-9(15)14(5)6;1-3-2/h8-12,15,18H,3-7H2,1-2H3,(H2,17,23)(H,19,24);8H,7H2,1-6H3,(H2,12,13,16);3H2,1-2H3/t10-,12+,15?;;/m1../s1
InChIKeyJAQYGPNLEICICC-ANYVQCFBSA-N
XLogP1.35
TPSA183.04 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.83
LogP ≤ 51.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,4S)-N-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-formyl-4-propan-2-ylpyrrolidine-2-carboxamide;2-(3,3-dimethylbutan-2-ylcarbamoylamino)-N,N-dimethylacetamide;propane with MolForge

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Related Compounds

2-(3,3-dimethylbutan-2-ylcarbamoylamino)-N,N-dimethylacetamide
CID 143361850
(2S)-N-[3-amino-1-(cyclopropylamino)-2,3-dioxopropyl]-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
CID 143359747
N-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-[2-(2,2-dimethylpropylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143358614
(2S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide
CID 143101724
(2R)-2-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid
CID 143363457
(2S,4S)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide
CID 130438377
N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[[2-[cyclopropyl(methyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;methylcyclopropane;propane
CID 143101849
N,N-dimethyl-2-[(4-propan-2-ylcycloheptyl)amino]acetamide
CID 65086400
(2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethylpyrrolidine-2-carboxamide
CID 143363233
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
(2S,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
CID 129308952
methyl 1-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate
CID 143363363

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-formyl-4-propan-2-ylpyrrolidine-2-carboxamide;2-(3,3-dimethylbutan-2-ylcarbamoylamino)-N,N-dimethylacetamide;propane?
The IUPAC name of (2S,4S)-N-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-formyl-4-propan-2-ylpyrrolidine-2-carboxamide;2-(3,3-dimethylbutan-2-ylcarbamoylamino)-N,N-dimethylacetamide;propane (CID 143361848) is (2S,4S)-N-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-formyl-4-propan-2-ylpyrrolidine-2-carboxamide;2-(3,3-dimethylbutan-2-ylcarbamoylamino)-N,N-dimethylacetamide;propane.
What is the SMILES notation for (2S,4S)-N-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-formyl-4-propan-2-ylpyrrolidine-2-carboxamide;2-(3,3-dimethylbutan-2-ylcarbamoylamino)-N,N-dimethylacetamide;propane?
The canonical SMILES for (2S,4S)-N-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-formyl-4-propan-2-ylpyrrolidine-2-carboxamide;2-(3,3-dimethylbutan-2-ylcarbamoylamino)-N,N-dimethylacetamide;propane is CC(C)[C@@H]1C[C@@H](C(=O)NC(NC2CCC2)C(=O)C(N)=O)N(C=O)C1.CC(NC(=O)NCC(=O)N(C)C)C(C)(C)C.CCC.
What is the InChIKey of (2S,4S)-N-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-formyl-4-propan-2-ylpyrrolidine-2-carboxamide;2-(3,3-dimethylbutan-2-ylcarbamoylamino)-N,N-dimethylacetamide;propane?
The InChIKey is JAQYGPNLEICICC-ANYVQCFBSA-N. The full InChI is InChI=1S/C16H26N4O4.C11H23N3O2.C3H8/c1-9(2)10-6-12(20(7-10)8-21)16(24)19-15(13(22)14(17)23)18-11-4-3-5-11;1-8(11(2,3)4)13-10(16)12-7-9(15)14(5)6;1-3-2/h8-12,15,18H,3-7H2,1-2H3,(H2,17,23)(H,19,24);8H,7H2,1-6H3,(H2,12,13,16);3H2,1-2H3/t10-,12+,15?;;/m1../s1.
What are the key properties of (2S,4S)-N-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-formyl-4-propan-2-ylpyrrolidine-2-carboxamide;2-(3,3-dimethylbutan-2-ylcarbamoylamino)-N,N-dimethylacetamide;propane?
(2S,4S)-N-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-formyl-4-propan-2-ylpyrrolidine-2-carboxamide;2-(3,3-dimethylbutan-2-ylcarbamoylamino)-N,N-dimethylacetamide;propane has a molecular weight of 611.83 g/mol, XLogP of 1.35, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-formyl-4-propan-2-ylpyrrolidine-2-carboxamide;2-(3,3-dimethylbutan-2-ylcarbamoylamino)-N,N-dimethylacetamide;propane is sourced from PubChem (CID 143361848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).