N-(1-amino-1,2-dioxohexan-3-yl)-1-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]pyrrolidine-2-carboxamide

C24H41N5O5 — CID 76749559

IUPACN-(1-amino-1,2-dioxohexan-3-yl)-1-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]pyrrolidine-2-carboxamide
SMILESCCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC(C)(C)C)C1CCCCC1)C(=O)C(N)=O
InChIInChI=1S/C24H41N5O5/c1-5-10-16(19(30)20(25)31)26-21(32)17-13-9-14-29(17)22(33)18(15-11-7-6-8-12-15)27-23(34)28-24(2,3)4/h15-18H,5-14H2,1-4H3,(H2,25,31)(H,26,32)(H2,27,28,34)
InChIKeyLQDXEWVXROALEE-UHFFFAOYSA-N
MW479.62 g/mol
LogP1.36
Rot. Bonds9

About N-(1-amino-1,2-dioxohexan-3-yl)-1-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]pyrrolidine-2-carboxamide

N-(1-amino-1,2-dioxohexan-3-yl)-1-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]pyrrolidine-2-carboxamide (PubChem CID 76749559) has the molecular formula C24H41N5O5 and a molecular weight of 479.62 g/mol. Its IUPAC name is N-(1-amino-1,2-dioxohexan-3-yl)-1-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1,2-dioxohexan-3-yl)-1-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]pyrrolidine-2-carboxamide
PubChem CID76749559
Molecular FormulaC24H41N5O5
Molecular Weight479.62 g/mol
Exact Mass479.31
IUPAC NameN-(1-amino-1,2-dioxohexan-3-yl)-1-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]pyrrolidine-2-carboxamide
SMILESCCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC(C)(C)C)C1CCCCC1)C(=O)C(N)=O
InChIInChI=1S/C24H41N5O5/c1-5-10-16(19(30)20(25)31)26-21(32)17-13-9-14-29(17)22(33)18(15-11-7-6-8-12-15)27-23(34)28-24(2,3)4/h15-18H,5-14H2,1-4H3,(H2,25,31)(H,26,32)(H2,27,28,34)
InChIKeyLQDXEWVXROALEE-UHFFFAOYSA-N
XLogP1.36
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 46885462
tert-butyl N-[2-[[3-[[(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]ethyl]carbamate
CID 58262818
butane;3-methylpentan-3-yl N-[2-[2-[(1-amino-5-methyl-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate;propane
CID 142268339
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
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58908628
(1S,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58751088
tert-butyl 2-[[2-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;methylcyclobutane;propane
CID 143101691
tert-butyl N-[(1S)-2-[(2S)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58605662
1-[2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)pyrrolidine-2-carboxamide
CID 76749525
tert-butyl N-[2-[(2S)-2-[[1-(2-benzamidoethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58262629
cyclopropyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58262946
(1R,2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58605741

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1,2-dioxohexan-3-yl)-1-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(1-amino-1,2-dioxohexan-3-yl)-1-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]pyrrolidine-2-carboxamide (CID 76749559) is N-(1-amino-1,2-dioxohexan-3-yl)-1-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1-amino-1,2-dioxohexan-3-yl)-1-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(1-amino-1,2-dioxohexan-3-yl)-1-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]pyrrolidine-2-carboxamide is CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC(C)(C)C)C1CCCCC1)C(=O)C(N)=O.
What is the InChIKey of N-(1-amino-1,2-dioxohexan-3-yl)-1-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]pyrrolidine-2-carboxamide?
The InChIKey is LQDXEWVXROALEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O5/c1-5-10-16(19(30)20(25)31)26-21(32)17-13-9-14-29(17)22(33)18(15-11-7-6-8-12-15)27-23(34)28-24(2,3)4/h15-18H,5-14H2,1-4H3,(H2,25,31)(H,26,32)(H2,27,28,34).
What are the key properties of N-(1-amino-1,2-dioxohexan-3-yl)-1-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]pyrrolidine-2-carboxamide?
N-(1-amino-1,2-dioxohexan-3-yl)-1-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]pyrrolidine-2-carboxamide has a molecular weight of 479.62 g/mol, XLogP of 1.36, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1,2-dioxohexan-3-yl)-1-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 76749559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).