tert-butyl N-[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C23H37N5O7 — CID 10141494

IUPACtert-butyl N-[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)C1CNC(=O)N1C(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C23H37N5O7/c1-8-10-14(17(29)19(31)24-11-9-2)26-18(30)15-12-25-21(33)28(15)20(32)16(13(3)4)27-22(34)35-23(5,6)7/h9,13-16H,2,8,10-12H2,1,3-7H3,(H,24,31)(H,25,33)(H,26,30)(H,27,34)
InChIKeyKNVZFEGSEYTNSF-UHFFFAOYSA-N
MW495.58 g/mol
LogP0.61
Rot. Bonds11

About tert-butyl N-[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 10141494) has the molecular formula C23H37N5O7 and a molecular weight of 495.58 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID10141494
Molecular FormulaC23H37N5O7
Molecular Weight495.58 g/mol
Exact Mass495.27
IUPAC Nametert-butyl N-[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)C1CNC(=O)N1C(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C23H37N5O7/c1-8-10-14(17(29)19(31)24-11-9-2)26-18(30)15-12-25-21(33)28(15)20(32)16(13(3)4)27-22(34)35-23(5,6)7/h9,13-16H,2,8,10-12H2,1,3-7H3,(H,24,31)(H,25,33)(H,26,30)(H,27,34)
InChIKeyKNVZFEGSEYTNSF-UHFFFAOYSA-N
XLogP0.61
TPSA163.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

ethyl 2-[(4S)-4-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidin-1-yl]acetate
CID 23644923
prop-2-enyl 2-[[3-[[1-benzyl-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetate
CID 10189660
tert-butyl N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017511
tert-butyl 2-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 143362568
tert-butyl 4-acetamido-5-[[1-[[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
CID 23521159
tert-butyl N-[(2S)-1-[(3aR,4S,6aS)-4-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59115566
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58705673
(4S)-4-amino-5-[[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 59906301
tert-butyl N-[(2S)-1-[(4aR,5S,7aR)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58908528
tert-butyl 2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane
CID 143353319
tert-butyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate
CID 58908502
tert-butyl N-[(1S)-1-cyclohexyl-2-[3-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate
CID 58604929

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 10141494) is tert-butyl N-[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=CCNC(=O)C(=O)C(CCC)NC(=O)C1CNC(=O)N1C(=O)C(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KNVZFEGSEYTNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O7/c1-8-10-14(17(29)19(31)24-11-9-2)26-18(30)15-12-25-21(33)28(15)20(32)16(13(3)4)27-22(34)35-23(5,6)7/h9,13-16H,2,8,10-12H2,1,3-7H3,(H,24,31)(H,25,33)(H,26,30)(H,27,34).
What are the key properties of tert-butyl N-[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 495.58 g/mol, XLogP of 0.61, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 10141494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).