(2S)-2-[cyanomethyl-(2-pyridin-3-yl-2-pyrrolidin-1-ylacetyl)amino]-3-(3,5-dimethylphenyl)propanamide

C24H29N5O2 — CID 91157303

IUPAC(2S)-2-[cyanomethyl-(2-pyridin-3-yl-2-pyrrolidin-1-ylacetyl)amino]-3-(3,5-dimethylphenyl)propanamide
SMILESCc1cc(C)cc(C[C@@H](C(N)=O)N(CC#N)C(=O)C(c2cccnc2)N2CCCC2)c1
InChIInChI=1S/C24H29N5O2/c1-17-12-18(2)14-19(13-17)15-21(23(26)30)29(11-7-25)24(31)22(28-9-3-4-10-28)20-6-5-8-27-16-20/h5-6,8,12-14,16,21-22H,3-4,9-11,15H2,1-2H3,(H2,26,30)/t21-,22?/m0/s1
InChIKeyHDSSYFVIJGTCRW-HMTLIYDFSA-N
MW419.53 g/mol
LogP2.28
Rot. Bonds8

About (2S)-2-[cyanomethyl-(2-pyridin-3-yl-2-pyrrolidin-1-ylacetyl)amino]-3-(3,5-dimethylphenyl)propanamide

(2S)-2-[cyanomethyl-(2-pyridin-3-yl-2-pyrrolidin-1-ylacetyl)amino]-3-(3,5-dimethylphenyl)propanamide (PubChem CID 91157303) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is (2S)-2-[cyanomethyl-(2-pyridin-3-yl-2-pyrrolidin-1-ylacetyl)amino]-3-(3,5-dimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[cyanomethyl-(2-pyridin-3-yl-2-pyrrolidin-1-ylacetyl)amino]-3-(3,5-dimethylphenyl)propanamide
PubChem CID91157303
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name(2S)-2-[cyanomethyl-(2-pyridin-3-yl-2-pyrrolidin-1-ylacetyl)amino]-3-(3,5-dimethylphenyl)propanamide
SMILESCc1cc(C)cc(C[C@@H](C(N)=O)N(CC#N)C(=O)C(c2cccnc2)N2CCCC2)c1
InChIInChI=1S/C24H29N5O2/c1-17-12-18(2)14-19(13-17)15-21(23(26)30)29(11-7-25)24(31)22(28-9-3-4-10-28)20-6-5-8-27-16-20/h5-6,8,12-14,16,21-22H,3-4,9-11,15H2,1-2H3,(H2,26,30)/t21-,22?/m0/s1
InChIKeyHDSSYFVIJGTCRW-HMTLIYDFSA-N
XLogP2.28
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-piperidin-1-yl-1-pyridin-3-ylpropan-2-one
CID 116860071
N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide
CID 72939657
(2S)-N-methyl-N-[(3-methylsulfanylphenyl)methyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide
CID 97187222
N-propyl-2-pyridin-3-yl-2-pyrrolidin-1-yl-N-(thiophen-3-ylmethyl)acetamide
CID 72837629
1-[3-(4-methylphenoxy)azetidin-1-yl]-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone
CID 118767818
(2S)-1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone
CID 97277932
4-[2-[(2-pyridin-3-yl-2-pyrrolidin-1-ylacetyl)amino]ethyl]benzoic acid
CID 72885948
N-(1,3-dimethylpyrazol-4-yl)-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide
CID 134710705
(2R)-N-methyl-2-morpholin-4-yl-N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-2-pyridin-3-ylacetamide
CID 97274450
(2R)-N-ethyl-2-morpholin-4-yl-2-pyridin-3-yl-N-(pyridin-4-ylmethyl)acetamide
CID 97154727
(2S)-N-ethyl-2-morpholin-4-yl-2-pyridin-3-yl-N-(pyridin-4-ylmethyl)acetamide
CID 97154728
(2R)-2-pyridin-3-yl-N-(1-pyrimidin-2-ylpiperidin-4-yl)-2-pyrrolidin-1-ylacetamide
CID 125167230

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[cyanomethyl-(2-pyridin-3-yl-2-pyrrolidin-1-ylacetyl)amino]-3-(3,5-dimethylphenyl)propanamide?
The IUPAC name of (2S)-2-[cyanomethyl-(2-pyridin-3-yl-2-pyrrolidin-1-ylacetyl)amino]-3-(3,5-dimethylphenyl)propanamide (CID 91157303) is (2S)-2-[cyanomethyl-(2-pyridin-3-yl-2-pyrrolidin-1-ylacetyl)amino]-3-(3,5-dimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[cyanomethyl-(2-pyridin-3-yl-2-pyrrolidin-1-ylacetyl)amino]-3-(3,5-dimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-[cyanomethyl-(2-pyridin-3-yl-2-pyrrolidin-1-ylacetyl)amino]-3-(3,5-dimethylphenyl)propanamide is Cc1cc(C)cc(C[C@@H](C(N)=O)N(CC#N)C(=O)C(c2cccnc2)N2CCCC2)c1.
What is the InChIKey of (2S)-2-[cyanomethyl-(2-pyridin-3-yl-2-pyrrolidin-1-ylacetyl)amino]-3-(3,5-dimethylphenyl)propanamide?
The InChIKey is HDSSYFVIJGTCRW-HMTLIYDFSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-17-12-18(2)14-19(13-17)15-21(23(26)30)29(11-7-25)24(31)22(28-9-3-4-10-28)20-6-5-8-27-16-20/h5-6,8,12-14,16,21-22H,3-4,9-11,15H2,1-2H3,(H2,26,30)/t21-,22?/m0/s1.
What are the key properties of (2S)-2-[cyanomethyl-(2-pyridin-3-yl-2-pyrrolidin-1-ylacetyl)amino]-3-(3,5-dimethylphenyl)propanamide?
(2S)-2-[cyanomethyl-(2-pyridin-3-yl-2-pyrrolidin-1-ylacetyl)amino]-3-(3,5-dimethylphenyl)propanamide has a molecular weight of 419.53 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[cyanomethyl-(2-pyridin-3-yl-2-pyrrolidin-1-ylacetyl)amino]-3-(3,5-dimethylphenyl)propanamide is sourced from PubChem (CID 91157303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).