(2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-(5-chloropyrazol-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

C17H20ClN5O3 — CID 169171762

IUPAC(2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-(5-chloropyrazol-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESC#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(n2nccc2Cl)CC1
InChIInChI=1S/C17H20ClN5O3/c1-2-11(10-14(19)24)21-15(25)12-4-3-9-22(12)16(26)17(6-7-17)23-13(18)5-8-20-23/h1,5,8,11-12H,3-4,6-7,9-10H2,(H2,19,24)(H,21,25)/t11-,12+/m1/s1
InChIKeyADZCDOILBKEAFH-NEPJUHHUSA-N
MW377.83 g/mol
LogP0.01
Rot. Bonds6

About (2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-(5-chloropyrazol-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

(2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-(5-chloropyrazol-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 169171762) has the molecular formula C17H20ClN5O3 and a molecular weight of 377.83 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-(5-chloropyrazol-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-(5-chloropyrazol-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID169171762
Molecular FormulaC17H20ClN5O3
Molecular Weight377.83 g/mol
Exact Mass377.13
IUPAC Name(2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-(5-chloropyrazol-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESC#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(n2nccc2Cl)CC1
InChIInChI=1S/C17H20ClN5O3/c1-2-11(10-14(19)24)21-15(25)12-4-3-9-22(12)16(26)17(6-7-17)23-13(18)5-8-20-23/h1,5,8,11-12H,3-4,6-7,9-10H2,(H2,19,24)(H,21,25)/t11-,12+/m1/s1
InChIKeyADZCDOILBKEAFH-NEPJUHHUSA-N
XLogP0.01
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 169171722
(2S)-N-[(3S)-5-amino-5-oxo-1-phenylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 169171670
ethanimidoyl (4S)-6-amino-4-[[(2S)-1-[1-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]-6-oxohex-2-ynimidate
CID 169171719
(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-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 127042684
[4-(3,5-difluorophenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 90656785
4-amino-2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18223312
N-[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(4-phenylpiperidine-4-carbonyl)pyrrolidine-2-carboxamide
CID 4979381
(2S)-4-amino-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 71347145
(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
(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 101002561
2-[[(2R)-2-chloro-2-fluoroacetyl]-[[(2S)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]amino]acetamide
CID 171478495

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-(5-chloropyrazol-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-(5-chloropyrazol-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 169171762) is (2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-(5-chloropyrazol-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-(5-chloropyrazol-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-(5-chloropyrazol-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is C#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(n2nccc2Cl)CC1.
What is the InChIKey of (2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-(5-chloropyrazol-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is ADZCDOILBKEAFH-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H20ClN5O3/c1-2-11(10-14(19)24)21-15(25)12-4-3-9-22(12)16(26)17(6-7-17)23-13(18)5-8-20-23/h1,5,8,11-12H,3-4,6-7,9-10H2,(H2,19,24)(H,21,25)/t11-,12+/m1/s1.
What are the key properties of (2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-(5-chloropyrazol-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-(5-chloropyrazol-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 377.83 g/mol, XLogP of 0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-(5-chloropyrazol-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169171762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).