(2S)-N-[1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide

C25H32N8O2 — CID 155261273

IUPAC(2S)-N-[1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)NC(Cc1ccc(N=C(N)N)cc1)C(=O)N1CCCC1c1nc2ccccc2[nH]1
InChIInChI=1S/C25H32N8O2/c1-15(28-2)23(34)32-20(14-16-9-11-17(12-10-16)29-25(26)27)24(35)33-13-5-8-21(33)22-30-18-6-3-4-7-19(18)31-22/h3-4,6-7,9-12,15,20-21,28H,5,8,13-14H2,1-2H3,(H,30,31)(H,32,34)(H4,26,27,29)/t15-,20?,21?/m0/s1
InChIKeyFGLYVGSXVVJJFG-VUZGARFFSA-N
MW476.59 g/mol
LogP1.47
Rot. Bonds8

About (2S)-N-[1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide

(2S)-N-[1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide (PubChem CID 155261273) has the molecular formula C25H32N8O2 and a molecular weight of 476.59 g/mol. Its IUPAC name is (2S)-N-[1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide
PubChem CID155261273
Molecular FormulaC25H32N8O2
Molecular Weight476.59 g/mol
Exact Mass476.26
IUPAC Name(2S)-N-[1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)NC(Cc1ccc(N=C(N)N)cc1)C(=O)N1CCCC1c1nc2ccccc2[nH]1
InChIInChI=1S/C25H32N8O2/c1-15(28-2)23(34)32-20(14-16-9-11-17(12-10-16)29-25(26)27)24(35)33-13-5-8-21(33)22-30-18-6-3-4-7-19(18)31-22/h3-4,6-7,9-12,15,20-21,28H,5,8,13-14H2,1-2H3,(H,30,31)(H,32,34)(H4,26,27,29)/t15-,20?,21?/m0/s1
InChIKeyFGLYVGSXVVJJFG-VUZGARFFSA-N
XLogP1.47
TPSA154.52 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 51.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-N-[1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 43841790
4-[(2S)-3-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzenesulfonic acid
CID 155633803
methyl N-[(2S)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]iminocarbamate
CID 118890455
(2R)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-prop-2-enoxypropan-1-one
CID 95247643
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 95807203
tert-butyl N-[(2S)-1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 52942396
2-(1H-benzimidazol-2-yl)pyrrolidine-1-carboximidamide
CID 175073604
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[(1S)-cyclopent-2-en-1-yl]ethanone
CID 94485230
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 51270033
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[(1S)-cyclopent-2-en-1-yl]ethanone
CID 94485231
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 42473100
(2R)-2-(1H-benzimidazol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide
CID 129366444

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide (CID 155261273) is (2S)-N-[1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)NC(Cc1ccc(N=C(N)N)cc1)C(=O)N1CCCC1c1nc2ccccc2[nH]1.
What is the InChIKey of (2S)-N-[1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide?
The InChIKey is FGLYVGSXVVJJFG-VUZGARFFSA-N. The full InChI is InChI=1S/C25H32N8O2/c1-15(28-2)23(34)32-20(14-16-9-11-17(12-10-16)29-25(26)27)24(35)33-13-5-8-21(33)22-30-18-6-3-4-7-19(18)31-22/h3-4,6-7,9-12,15,20-21,28H,5,8,13-14H2,1-2H3,(H,30,31)(H,32,34)(H4,26,27,29)/t15-,20?,21?/m0/s1.
What are the key properties of (2S)-N-[1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide?
(2S)-N-[1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide has a molecular weight of 476.59 g/mol, XLogP of 1.47, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 155261273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).