(1R,2S,5S)-3-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C20H23Cl2N5O3 — CID 130315237

IUPAC(1R,2S,5S)-3-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILES[H]/N=C(\C(N)=O)c1ccccc1NCC(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)NC[C@H]1CC1(Cl)Cl
InChIInChI=1S/C20H23Cl2N5O3/c21-20(22)6-11(20)7-26-19(30)17-13-5-10(13)9-27(17)15(28)8-25-14-4-2-1-3-12(14)16(23)18(24)29/h1-4,10-11,13,17,23,25H,5-9H2,(H2,24,29)(H,26,30)/b23-16-/t10-,11-,13-,17+/m1/s1
InChIKeyIPMUUNWYODTOQG-ZNFMKKIASA-N
MW452.34 g/mol
LogP1.11
Rot. Bonds8

About (1R,2S,5S)-3-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 130315237) has the molecular formula C20H23Cl2N5O3 and a molecular weight of 452.34 g/mol. Its IUPAC name is (1R,2S,5S)-3-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID130315237
Molecular FormulaC20H23Cl2N5O3
Molecular Weight452.34 g/mol
Exact Mass451.12
IUPAC Name(1R,2S,5S)-3-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILES[H]/N=C(\C(N)=O)c1ccccc1NCC(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)NC[C@H]1CC1(Cl)Cl
InChIInChI=1S/C20H23Cl2N5O3/c21-20(22)6-11(20)7-26-19(30)17-13-5-10(13)9-27(17)15(28)8-25-14-4-2-1-3-12(14)16(23)18(24)29/h1-4,10-11,13,17,23,25H,5-9H2,(H2,24,29)(H,26,30)/b23-16-/t10-,11-,13-,17+/m1/s1
InChIKeyIPMUUNWYODTOQG-ZNFMKKIASA-N
XLogP1.11
TPSA128.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 130257147
(2S)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-chloroanilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2,3-dihydropyrrole-2-carboxamide
CID 90067127
(2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-4-methyl-N-(3-methylcyclohex-2-en-1-yl)pyrrolidine-2-carboxamide
CID 90063252
(2S)-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide
CID 130315189
1-[2-[(1R,2S,5S)-2-[[(1S)-2,2-dichlorocyclopropyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
CID 72709081
(2S,4R)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide
CID 90063356
(2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-6-cyanoanilino]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 144912575
1-[2-[[4-(2-amino-2-oxoethanimidoyl)-3-pyridinyl]amino]acetyl]-N-(2,2-difluorocyclohexyl)-4-ethylpyrrolidine-2-carboxamide
CID 123421024
(1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)-5-fluoroanilino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 90071487
5-amino-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]ethyl]-4-ethyl-N-[3-(trifluoromethyl)cyclohexyl]pyrrolidine-2-carboxamide
CID 123160224
(1S)-3-[2-(benzylsulfonylamino)acetyl]-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 172964294
1-[2-[2-(2-amino-2-oxoethanimidoyl)-4-methylanilino]acetyl]-N-(3,3-dimethylcyclohexyl)pyrrolidine-2-carboxamide
CID 123421275

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 130315237) is (1R,2S,5S)-3-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is [H]/N=C(\C(N)=O)c1ccccc1NCC(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)NC[C@H]1CC1(Cl)Cl.
What is the InChIKey of (1R,2S,5S)-3-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is IPMUUNWYODTOQG-ZNFMKKIASA-N. The full InChI is InChI=1S/C20H23Cl2N5O3/c21-20(22)6-11(20)7-26-19(30)17-13-5-10(13)9-27(17)15(28)8-25-14-4-2-1-3-12(14)16(23)18(24)29/h1-4,10-11,13,17,23,25H,5-9H2,(H2,24,29)(H,26,30)/b23-16-/t10-,11-,13-,17+/m1/s1.
What are the key properties of (1R,2S,5S)-3-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 452.34 g/mol, XLogP of 1.11, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 130315237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).