1-[[(2R)-2-[[(2S)-3,3-dimethyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C21H33N5O6 — CID 89192654

IUPAC1-[[(2R)-2-[[(2S)-3,3-dimethyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=CC1CC1(NC(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)NCC(=O)NC)C(C)(C)C)C(=O)O
InChIInChI=1S/C21H33N5O6/c1-6-12-10-21(12,18(30)31)25-19(32)26-9-7-8-13(26)16(28)24-15(20(2,3)4)17(29)23-11-14(27)22-5/h6,12-13,15H,1,7-11H2,2-5H3,(H,22,27)(H,23,29)(H,24,28)(H,25,32)(H,30,31)/t12?,13-,15-,21?/m1/s1
InChIKeyIBEMLZMIBBJEKI-XMXFCCBSSA-N
MW451.52 g/mol
LogP-0.42
Rot. Bonds8

About 1-[[(2R)-2-[[(2S)-3,3-dimethyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

1-[[(2R)-2-[[(2S)-3,3-dimethyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 89192654) has the molecular formula C21H33N5O6 and a molecular weight of 451.52 g/mol. Its IUPAC name is 1-[[(2R)-2-[[(2S)-3,3-dimethyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2R)-2-[[(2S)-3,3-dimethyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
PubChem CID89192654
Molecular FormulaC21H33N5O6
Molecular Weight451.52 g/mol
Exact Mass451.24
IUPAC Name1-[[(2R)-2-[[(2S)-3,3-dimethyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=CC1CC1(NC(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)NCC(=O)NC)C(C)(C)C)C(=O)O
InChIInChI=1S/C21H33N5O6/c1-6-12-10-21(12,18(30)31)25-19(32)26-9-7-8-13(26)16(28)24-15(20(2,3)4)17(29)23-11-14(27)22-5/h6,12-13,15H,1,7-11H2,2-5H3,(H,22,27)(H,23,29)(H,24,28)(H,25,32)(H,30,31)/t12?,13-,15-,21?/m1/s1
InChIKeyIBEMLZMIBBJEKI-XMXFCCBSSA-N
XLogP-0.42
TPSA156.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 5-0.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[(2R)-2-[[(2S)-3,3-dimethyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl (2S)-2-[[(2S)-1-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoate
CID 89192668
(2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70285068
trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70281996
(1R)-1-[[(2S)-1-[2-[[1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70317673
(1R)-1-[[1-[3,3-dimethyl-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70282084
(2R)-2-N-[2-(methylamino)-2-oxoethyl]-1-N-propan-2-ylpyrrolidine-1,2-dicarboxamide
CID 101048119
(1R)-1-[[(2S)-1-[2-[[1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70319663
2-ethenyl-1-[[2-[[(2S)-1-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoyl]-4-(piperidine-1-carbonyloxy)pyrrolidine-1-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 143782963
trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)octanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 163843954
[(3S,5S)-5-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 25233154
methyl (2S)-1-[[(2S)-1-[(2S)-2-[[(5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 163470411
tert-butyl N-[2-[2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 123250101

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-[[(2S)-3,3-dimethyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(2R)-2-[[(2S)-3,3-dimethyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 89192654) is 1-[[(2R)-2-[[(2S)-3,3-dimethyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2R)-2-[[(2S)-3,3-dimethyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(2R)-2-[[(2S)-3,3-dimethyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=CC1CC1(NC(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)NCC(=O)NC)C(C)(C)C)C(=O)O.
What is the InChIKey of 1-[[(2R)-2-[[(2S)-3,3-dimethyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The InChIKey is IBEMLZMIBBJEKI-XMXFCCBSSA-N. The full InChI is InChI=1S/C21H33N5O6/c1-6-12-10-21(12,18(30)31)25-19(32)26-9-7-8-13(26)16(28)24-15(20(2,3)4)17(29)23-11-14(27)22-5/h6,12-13,15H,1,7-11H2,2-5H3,(H,22,27)(H,23,29)(H,24,28)(H,25,32)(H,30,31)/t12?,13-,15-,21?/m1/s1.
What are the key properties of 1-[[(2R)-2-[[(2S)-3,3-dimethyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
1-[[(2R)-2-[[(2S)-3,3-dimethyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 451.52 g/mol, XLogP of -0.42, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-[[(2S)-3,3-dimethyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 89192654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).