(2S)-N-[(2S)-1-[(2S)-2-(1-benzylimidazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide

C21H29N5O2 — CID 163529291

IUPAC(2S)-N-[(2S)-1-[(2S)-2-(1-benzylimidazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1cn(Cc2ccccc2)cn1
InChIInChI=1S/C21H29N5O2/c1-15(22-3)20(27)24-16(2)21(28)26-11-7-10-19(26)18-13-25(14-23-18)12-17-8-5-4-6-9-17/h4-6,8-9,13-16,19,22H,7,10-12H2,1-3H3,(H,24,27)/t15-,16-,19-/m0/s1
InChIKeyDRNMDOZKIPPSDV-BXWFABGCSA-N
MW383.50 g/mol
LogP1.71
Rot. Bonds7

About (2S)-N-[(2S)-1-[(2S)-2-(1-benzylimidazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-1-[(2S)-2-(1-benzylimidazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide (PubChem CID 163529291) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-(1-benzylimidazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2S)-2-(1-benzylimidazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide
PubChem CID163529291
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name(2S)-N-[(2S)-1-[(2S)-2-(1-benzylimidazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1cn(Cc2ccccc2)cn1
InChIInChI=1S/C21H29N5O2/c1-15(22-3)20(27)24-16(2)21(28)26-11-7-10-19(26)18-13-25(14-23-18)12-17-8-5-4-6-9-17/h4-6,8-9,13-16,19,22H,7,10-12H2,1-3H3,(H,24,27)/t15-,16-,19-/m0/s1
InChIKeyDRNMDOZKIPPSDV-BXWFABGCSA-N
XLogP1.71
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(2R)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 11648369
2-(methylamino)-N-[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]propanamide
CID 123953640
4-[(2S)-3-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzenesulfonic acid
CID 155633803
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 59787975
(2R)-N-[(2R)-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 142585372
N-[(1S)-2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 25064708
(2R)-2-amino-N-[[(2S)-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide
CID 143447742
(2R,5S)-2-benzyl-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
CID 157345262
benzyl N-[(2S)-1-oxo-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-2-yl]carbamate
CID 44756126
[(2S)-3-(1-benzylimidazol-4-yl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-(1-benzylimidazol-4-yl)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 87513482
(2S)-N-[(1S)-2-[(2S)-2-(3-benzoylphenyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 11684332
(2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 54670374

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-(1-benzylimidazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-(1-benzylimidazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide (CID 163529291) is (2S)-N-[(2S)-1-[(2S)-2-(1-benzylimidazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2S)-2-(1-benzylimidazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-(1-benzylimidazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1cn(Cc2ccccc2)cn1.
What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-(1-benzylimidazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide?
The InChIKey is DRNMDOZKIPPSDV-BXWFABGCSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-15(22-3)20(27)24-16(2)21(28)26-11-7-10-19(26)18-13-25(14-23-18)12-17-8-5-4-6-9-17/h4-6,8-9,13-16,19,22H,7,10-12H2,1-3H3,(H,24,27)/t15-,16-,19-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-(1-benzylimidazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide?
(2S)-N-[(2S)-1-[(2S)-2-(1-benzylimidazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide has a molecular weight of 383.50 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2S)-2-(1-benzylimidazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 163529291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).