(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide

C25H25N5O2 — CID 15949609

IUPAC(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccccc1-n1cccc1)[C@@H]1CCCN1C(=O)CCc1nc2ccccc2[nH]1
InChIInChI=1S/C25H25N5O2/c31-24(14-13-23-26-18-8-1-2-9-19(18)27-23)30-17-7-12-22(30)25(32)28-20-10-3-4-11-21(20)29-15-5-6-16-29/h1-6,8-11,15-16,22H,7,12-14,17H2,(H,26,27)(H,28,32)/t22-/m0/s1
InChIKeyWMBSUDUVFFGTTA-QFIPXVFZSA-N
MW427.51 g/mol
LogP3.92
Rot. Bonds6

About (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide

(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide (PubChem CID 15949609) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide
PubChem CID15949609
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccccc1-n1cccc1)[C@@H]1CCCN1C(=O)CCc1nc2ccccc2[nH]1
InChIInChI=1S/C25H25N5O2/c31-24(14-13-23-26-18-8-1-2-9-19(18)27-23)30-17-7-12-22(30)25(32)28-20-10-3-4-11-21(20)29-15-5-6-16-29/h1-6,8-11,15-16,22H,7,12-14,17H2,(H,26,27)(H,28,32)/t22-/m0/s1
InChIKeyWMBSUDUVFFGTTA-QFIPXVFZSA-N
XLogP3.92
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Histidyltryptophyldiketopiperazine
CID 24066854
[4-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)piperidin-1-Yl][(2s)-1-(Propan-2-Yl)pyrrolidin-2-Yl]methanone
CID 53341544
(S)-1-(2-(1H-benzo[d]imidazol-2-ylthio)acetyl)-N-(2-(1H-pyrrol-1-yl)phenyl)pyrrolidine-2-carboxamide
CID 15949610
1H-Benzimidazole-2-carboxamide, N-[3-[[6-(4,5-dihydro-1H-imidazol-2-yl)-3-pyridinyl]amino]-3-oxopropyl]-1-(phenylmethyl)-
CID 25105469
(2S)-1-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 44454917
(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 44454946
[(2S,4S)-4-[4-(1H-Benzimidazol-2-yl)-1-piperazinyl]-2-pyrrolidinyl]-3-thiazolidinylmethanone
CID 66559298
4-(1H-benzimidazol-2-yl)-1-phenylpyrrolidin-2-one
CID 2919881
AC-Nle-c[Asp-His-DPhe-Pro-Trp-Lys]-NH2
CID 44158031
1h-Benzimidazol-2-Yl(1h-Pyrrol-2-Yl)methanone
CID 70689160
Ac-His-DPhe-Arg-Trp-Gly-Lys-Pro-Val-NH2
CID 10898423
(2S)-1-[2-(1,6-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 44454878

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide (CID 15949609) is (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide is O=C(Nc1ccccc1-n1cccc1)[C@@H]1CCCN1C(=O)CCc1nc2ccccc2[nH]1.
What is the InChIKey of (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide?
The InChIKey is WMBSUDUVFFGTTA-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25N5O2/c31-24(14-13-23-26-18-8-1-2-9-19(18)27-23)30-17-7-12-22(30)25(32)28-20-10-3-4-11-21(20)29-15-5-6-16-29/h1-6,8-11,15-16,22H,7,12-14,17H2,(H,26,27)(H,28,32)/t22-/m0/s1.
What are the key properties of (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide?
(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 15949609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).