(2S)-2-amino-N-[(2S)-1-[(2S)-2-[(1-but-2-ynylindol-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide

C25H34N4O2 — CID 11633194

IUPAC(2S)-2-amino-N-[(2S)-1-[(2S)-2-[(1-but-2-ynylindol-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide
SMILESCC#CCn1cc(C[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)c2ccccc21
InChIInChI=1S/C25H34N4O2/c1-5-6-13-28-16-19(21-11-7-8-12-22(21)28)15-20-10-9-14-29(20)25(31)23(17(2)3)27-24(30)18(4)26/h7-8,11-12,16-18,20,23H,9-10,13-15,26H2,1-4H3,(H,27,30)/t18-,20-,23-/m0/s1
InChIKeyMUYWYUFRTWLWCO-LEDOBFOHSA-N
MW422.57 g/mol
LogP2.69
Rot. Bonds7

About (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(1-but-2-ynylindol-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide

(2S)-2-amino-N-[(2S)-1-[(2S)-2-[(1-but-2-ynylindol-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide (PubChem CID 11633194) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(1-but-2-ynylindol-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[(2S)-2-[(1-but-2-ynylindol-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide
PubChem CID11633194
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name(2S)-2-amino-N-[(2S)-1-[(2S)-2-[(1-but-2-ynylindol-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide
SMILESCC#CCn1cc(C[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)c2ccccc21
InChIInChI=1S/C25H34N4O2/c1-5-6-13-28-16-19(21-11-7-8-12-22(21)28)15-20-10-9-14-29(20)25(31)23(17(2)3)27-24(30)18(4)26/h7-8,11-12,16-18,20,23H,9-10,13-15,26H2,1-4H3,(H,27,30)/t18-,20-,23-/m0/s1
InChIKeyMUYWYUFRTWLWCO-LEDOBFOHSA-N
XLogP2.69
TPSA80.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[(2S)-1-[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide
CID 11510696
(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide
CID 71047646
(2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide
CID 160693547
benzyl (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241695
benzyl (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241684
(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[(1-hydroxy-2-phenylethyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide
CID 143330196
N-[(2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,2-diphenylacetamide
CID 96564974
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 59788048
1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(1R)-1-hydroxy-2-phenylethyl]pyrrolidine-2-carboxamide
CID 59517977
(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide
CID 58678700
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 158035818
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide
CID 11408275

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(1-but-2-ynylindol-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(1-but-2-ynylindol-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide (CID 11633194) is (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(1-but-2-ynylindol-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(1-but-2-ynylindol-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(1-but-2-ynylindol-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide is CC#CCn1cc(C[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)c2ccccc21.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(1-but-2-ynylindol-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide?
The InChIKey is MUYWYUFRTWLWCO-LEDOBFOHSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-5-6-13-28-16-19(21-11-7-8-12-22(21)28)15-20-10-9-14-29(20)25(31)23(17(2)3)27-24(30)18(4)26/h7-8,11-12,16-18,20,23H,9-10,13-15,26H2,1-4H3,(H,27,30)/t18-,20-,23-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(1-but-2-ynylindol-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide?
(2S)-2-amino-N-[(2S)-1-[(2S)-2-[(1-but-2-ynylindol-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide has a molecular weight of 422.57 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(1-but-2-ynylindol-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 11633194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).