ethanimidoyl (4S)-6-amino-4-[[(2S)-1-[1-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]-6-oxohex-2-ynimidate

C21H24ClN5O4S — CID 169171719

IUPACethanimidoyl (4S)-6-amino-4-[[(2S)-1-[1-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]-6-oxohex-2-ynimidate
SMILES[H]/N=C(/C#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(Cl)s2)CC1)O/C(C)=N/[H]
InChIInChI=1S/C21H24ClN5O4S/c1-12(23)31-18(25)7-4-13(11-17(24)28)26-19(29)14-3-2-10-27(14)20(30)21(8-9-21)15-5-6-16(22)32-15/h5-6,13-14,23,25H,2-3,8-11H2,1H3,(H2,24,28)(H,26,29)/b23-12+,25-18-/t13-,14+/m1/s1
InChIKeyUFKRXOXLHKNLFP-NIJGSFBNSA-N
MW477.97 g/mol
LogP1.78
Rot. Bonds6

About ethanimidoyl (4S)-6-amino-4-[[(2S)-1-[1-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]-6-oxohex-2-ynimidate

ethanimidoyl (4S)-6-amino-4-[[(2S)-1-[1-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]-6-oxohex-2-ynimidate (PubChem CID 169171719) has the molecular formula C21H24ClN5O4S and a molecular weight of 477.97 g/mol. Its IUPAC name is ethanimidoyl (4S)-6-amino-4-[[(2S)-1-[1-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]-6-oxohex-2-ynimidate.

Molecular Properties

Compound Nameethanimidoyl (4S)-6-amino-4-[[(2S)-1-[1-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]-6-oxohex-2-ynimidate
PubChem CID169171719
Molecular FormulaC21H24ClN5O4S
Molecular Weight477.97 g/mol
Exact Mass477.12
IUPAC Nameethanimidoyl (4S)-6-amino-4-[[(2S)-1-[1-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]-6-oxohex-2-ynimidate
SMILES[H]/N=C(/C#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(Cl)s2)CC1)O/C(C)=N/[H]
InChIInChI=1S/C21H24ClN5O4S/c1-12(23)31-18(25)7-4-13(11-17(24)28)26-19(29)14-3-2-10-27(14)20(30)21(8-9-21)15-5-6-16(22)32-15/h5-6,13-14,23,25H,2-3,8-11H2,1H3,(H2,24,28)(H,26,29)/b23-12+,25-18-/t13-,14+/m1/s1
InChIKeyUFKRXOXLHKNLFP-NIJGSFBNSA-N
XLogP1.78
TPSA149.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.97
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(3S)-5-amino-5-oxo-1-phenylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 169171670
(2S)-N-[(3S)-5-amino-1-(1H-imidazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 172554836
(2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-(5-chloropyrazol-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 169171762
1-(5-chlorothiophene-2-carbonyl)-N-[1-(oxolan-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 71887112
(2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 169171722
2-[[(2R)-2-chloro-2-fluoroacetyl]-[[(2S)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]amino]acetamide
CID 171478495
N-[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(4-phenylpiperidine-4-carbonyl)pyrrolidine-2-carboxamide
CID 4979381
(2S)-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide
CID 130315189
(2S)-N-[(3S)-5-amino-5-oxo-1-pyrazin-2-ylpent-1-yn-3-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-fluoropyrrolidine-2-carboxamide
CID 169171816
methyl 1-[1-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylate
CID 43423447
1-(1-phenylcyclopropanecarbonyl)pyrrolidine-2-carboxylic acid
CID 43239493
[4-(3,5-difluorophenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 90656785

Frequently Asked Questions

What is the IUPAC name of ethanimidoyl (4S)-6-amino-4-[[(2S)-1-[1-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]-6-oxohex-2-ynimidate?
The IUPAC name of ethanimidoyl (4S)-6-amino-4-[[(2S)-1-[1-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]-6-oxohex-2-ynimidate (CID 169171719) is ethanimidoyl (4S)-6-amino-4-[[(2S)-1-[1-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]-6-oxohex-2-ynimidate.
What is the SMILES notation for ethanimidoyl (4S)-6-amino-4-[[(2S)-1-[1-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]-6-oxohex-2-ynimidate?
The canonical SMILES for ethanimidoyl (4S)-6-amino-4-[[(2S)-1-[1-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]-6-oxohex-2-ynimidate is [H]/N=C(/C#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(Cl)s2)CC1)O/C(C)=N/[H].
What is the InChIKey of ethanimidoyl (4S)-6-amino-4-[[(2S)-1-[1-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]-6-oxohex-2-ynimidate?
The InChIKey is UFKRXOXLHKNLFP-NIJGSFBNSA-N. The full InChI is InChI=1S/C21H24ClN5O4S/c1-12(23)31-18(25)7-4-13(11-17(24)28)26-19(29)14-3-2-10-27(14)20(30)21(8-9-21)15-5-6-16(22)32-15/h5-6,13-14,23,25H,2-3,8-11H2,1H3,(H2,24,28)(H,26,29)/b23-12+,25-18-/t13-,14+/m1/s1.
What are the key properties of ethanimidoyl (4S)-6-amino-4-[[(2S)-1-[1-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]-6-oxohex-2-ynimidate?
ethanimidoyl (4S)-6-amino-4-[[(2S)-1-[1-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]-6-oxohex-2-ynimidate has a molecular weight of 477.97 g/mol, XLogP of 1.78, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimidoyl (4S)-6-amino-4-[[(2S)-1-[1-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]-6-oxohex-2-ynimidate is sourced from PubChem (CID 169171719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).