(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

C27H34N4O2 — CID 71047646

IUPAC(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
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C27H34N4O2/c1-17(2)24(30-26(32)18(3)28)27(33)31-15-9-12-20(31)16-22-21-13-7-8-14-23(21)29-25(22)19-10-5-4-6-11-19/h4-8,10-11,13-14,17-18,20,24,29H,9,12,15-16,28H2,1-3H3,(H,30,32)/t18-,20-,24-/m0/s1
InChIKeyVPMRFXHMHGYMGD-WXVUKLJWSA-N
MW446.60 g/mol
LogP3.86
Rot. Bonds7

About (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

(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 (PubChem CID 71047646) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71047646
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name(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
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C27H34N4O2/c1-17(2)24(30-26(32)18(3)28)27(33)31-15-9-12-20(31)16-22-21-13-7-8-14-23(21)29-25(22)19-10-5-4-6-11-19/h4-8,10-11,13-14,17-18,20,24,29H,9,12,15-16,28H2,1-3H3,(H,30,32)/t18-,20-,24-/m0/s1
InChIKeyVPMRFXHMHGYMGD-WXVUKLJWSA-N
XLogP3.86
TPSA91.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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)-1-[(2S)-2-[(1-but-2-ynylindol-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide
CID 11633194
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
N-[(2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,2-diphenylacetamide
CID 96564974
(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
(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
(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
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
1-[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 19944837
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 102296394

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1Cc1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of (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?
The InChIKey is VPMRFXHMHGYMGD-WXVUKLJWSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-17(2)24(30-26(32)18(3)28)27(33)31-15-9-12-20(31)16-22-21-13-7-8-14-23(21)29-25(22)19-10-5-4-6-11-19/h4-8,10-11,13-14,17-18,20,24,29H,9,12,15-16,28H2,1-3H3,(H,30,32)/t18-,20-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 446.60 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71047646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).