1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one

C22H28N4O2 — CID 163321208

IUPAC1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1ncc[nH]1
InChIInChI=1S/C22H28N4O2/c27-20(12-4-9-17-7-2-1-3-8-17)25-15-6-11-19(25)22(28)26-16-5-10-18(26)21-23-13-14-24-21/h1-3,7-8,13-14,18-19H,4-6,9-12,15-16H2,(H,23,24)/t18-,19-/m0/s1
InChIKeyREHZKZSJOGMLBE-OALUTQOASA-N
MW380.49 g/mol
LogP3.09
Rot. Bonds6

About 1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one

1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one (PubChem CID 163321208) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
PubChem CID163321208
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1ncc[nH]1
InChIInChI=1S/C22H28N4O2/c27-20(12-4-9-17-7-2-1-3-8-17)25-15-6-11-19(25)22(28)26-16-5-10-18(26)21-23-13-14-24-21/h1-3,7-8,13-14,18-19H,4-6,9-12,15-16H2,(H,23,24)/t18-,19-/m0/s1
InChIKeyREHZKZSJOGMLBE-OALUTQOASA-N
XLogP3.09
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-{(S)-2-[(S)-2-(1H-Imidazole-2-carbonyl)-pyrrolidine-1-carbonyl]-pyrrolidin-1-yl}-4-phenyl-butan-1-one
CID 10364110
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide
CID 54581935
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-pentan-3-ylimidazol-4-yl)pentanamide
CID 54585748
1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 164614810
1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-phenylpentan-1-one
CID 164621268
N-(Phenylalanyl)histamine
CID 8022440
L-Prolinamide, N-acetyl-I(2)-phenyl-D-phenylalanyl-N-[3-(1H-imidazol-4-yl)-2-propynyl]-
CID 44326854
(2S)-N-[(1S,2E)-4-(1H-imidazol-2-yl)-1-isopropyl-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-{[(2S)-3-methyl-2-(methylamino)-3-phenyl butanoyl]amino}butanamide
CID 44393010
(S)-N-(3-(1H-imidazol-5-yl)propyl)-1-((R)-2-amino-3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
CID 44406471
cyclo[Arg-Phe-Phe-Asn-His-Phe-D-Pro-Pro]
CID 137640194
cyclo[Ala-Phe-D-Pro-Pro-Arg-Phe-Phe-His]
CID 137656661
(2S)-N-[5-carbamimidamido-1-(1-methyl-1H-imidazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646598

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one (CID 163321208) is 1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one is O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1ncc[nH]1.
What is the InChIKey of 1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is REHZKZSJOGMLBE-OALUTQOASA-N. The full InChI is InChI=1S/C22H28N4O2/c27-20(12-4-9-17-7-2-1-3-8-17)25-15-6-11-19(25)22(28)26-16-5-10-18(26)21-23-13-14-24-21/h1-3,7-8,13-14,18-19H,4-6,9-12,15-16H2,(H,23,24)/t18-,19-/m0/s1.
What are the key properties of 1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 380.49 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 163321208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).