(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-formamido-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide

C21H32N4O5 — CID 145490279

IUPAC(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-formamido-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide
SMILESCC1([C@H](NC=O)C(=O)N2CCC[C@H]2C(=O)NCC(=O)C(=O)NC2CC2)CCCCC1
InChIInChI=1S/C21H32N4O5/c1-21(9-3-2-4-10-21)17(23-13-26)20(30)25-11-5-6-15(25)18(28)22-12-16(27)19(29)24-14-7-8-14/h13-15,17H,2-12H2,1H3,(H,22,28)(H,23,26)(H,24,29)/t15-,17+/m0/s1
InChIKeyODYGACJALSGTDO-DOTOQJQBSA-N
MW420.51 g/mol
LogP0.03
Rot. Bonds9

About (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-formamido-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide

(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-formamido-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 145490279) has the molecular formula C21H32N4O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-formamido-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-formamido-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide
PubChem CID145490279
Molecular FormulaC21H32N4O5
Molecular Weight420.51 g/mol
Exact Mass420.24
IUPAC Name(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-formamido-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide
SMILESCC1([C@H](NC=O)C(=O)N2CCC[C@H]2C(=O)NCC(=O)C(=O)NC2CC2)CCCCC1
InChIInChI=1S/C21H32N4O5/c1-21(9-3-2-4-10-21)17(23-13-26)20(30)25-11-5-6-15(25)18(28)22-12-16(27)19(29)24-14-7-8-14/h13-15,17H,2-12H2,1H3,(H,22,28)(H,23,26)(H,24,29)/t15-,17+/m0/s1
InChIKeyODYGACJALSGTDO-DOTOQJQBSA-N
XLogP0.03
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[[(1S)-2-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]methanesulfinate
CID 145490341
(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
[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
[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
butane;1-[2-(cyclohexylcarbamoylamino)-3-methylbutanoyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide;1-methylidenethiolane 1-oxide
CID 143106150
(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-[1-[[2-[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]ethanesulfinate
CID 163775164
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
1-[1-[[2-[2-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]ethanesulfinate
CID 163503228
(2S)-1-[(2S)-2-[[1-(tert-butylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide
CID 145490379
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-formamido-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-formamido-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide (CID 145490279) is (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-formamido-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-formamido-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-formamido-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide is CC1([C@H](NC=O)C(=O)N2CCC[C@H]2C(=O)NCC(=O)C(=O)NC2CC2)CCCCC1.
What is the InChIKey of (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-formamido-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is ODYGACJALSGTDO-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H32N4O5/c1-21(9-3-2-4-10-21)17(23-13-26)20(30)25-11-5-6-15(25)18(28)22-12-16(27)19(29)24-14-7-8-14/h13-15,17H,2-12H2,1H3,(H,22,28)(H,23,26)(H,24,29)/t15-,17+/m0/s1.
What are the key properties of (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-formamido-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide?
(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-formamido-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 0.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-formamido-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 145490279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).