2-[(4S)-4-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenyl-1H-imidazol-5-yl)benzimidazol-1-yl]-5-oxopentyl]guanidine

C33H34FN9O2 — CID 143663450

IUPAC2-[(4S)-4-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenyl-1H-imidazol-5-yl)benzimidazol-1-yl]-5-oxopentyl]guanidine
SMILESNC(N)=NCCC[C@@H](C=O)n1c(-c2cnc(-c3ccccc3)[nH]2)nc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21
InChIInChI=1S/C33H34FN9O2/c34-24-9-11-25(12-10-24)41-15-17-42(18-16-41)32(45)23-8-13-29-27(19-23)40-31(43(29)26(21-44)7-4-14-37-33(35)36)28-20-38-30(39-28)22-5-2-1-3-6-22/h1-3,5-6,8-13,19-21,26H,4,7,14-18H2,(H,38,39)(H4,35,36,37)/t26-/m0/s1
InChIKeyVDIHOTLSHQPLBA-SANMLTNESA-N
MW607.69 g/mol
LogP3.99
Rot. Bonds10

About 2-[(4S)-4-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenyl-1H-imidazol-5-yl)benzimidazol-1-yl]-5-oxopentyl]guanidine

2-[(4S)-4-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenyl-1H-imidazol-5-yl)benzimidazol-1-yl]-5-oxopentyl]guanidine (PubChem CID 143663450) has the molecular formula C33H34FN9O2 and a molecular weight of 607.69 g/mol. Its IUPAC name is 2-[(4S)-4-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenyl-1H-imidazol-5-yl)benzimidazol-1-yl]-5-oxopentyl]guanidine.

Molecular Properties

Compound Name2-[(4S)-4-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenyl-1H-imidazol-5-yl)benzimidazol-1-yl]-5-oxopentyl]guanidine
PubChem CID143663450
Molecular FormulaC33H34FN9O2
Molecular Weight607.69 g/mol
Exact Mass607.28
IUPAC Name2-[(4S)-4-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenyl-1H-imidazol-5-yl)benzimidazol-1-yl]-5-oxopentyl]guanidine
SMILESNC(N)=NCCC[C@@H](C=O)n1c(-c2cnc(-c3ccccc3)[nH]2)nc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21
InChIInChI=1S/C33H34FN9O2/c34-24-9-11-25(12-10-24)41-15-17-42(18-16-41)32(45)23-8-13-29-27(19-23)40-31(43(29)26(21-44)7-4-14-37-33(35)36)28-20-38-30(39-28)22-5-2-1-3-6-22/h1-3,5-6,8-13,19-21,26H,4,7,14-18H2,(H,38,39)(H4,35,36,37)/t26-/m0/s1
InChIKeyVDIHOTLSHQPLBA-SANMLTNESA-N
XLogP3.99
TPSA151.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.69
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(3-phenoxyphenyl)benzimidazol-1-yl]pentanamide
CID 69224384
5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenoxyphenyl)benzimidazol-1-yl]pentanamide
CID 69188541
2-[2-[3-(4-chlorophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-(diaminomethylideneamino)pentanamide
CID 69194269
2-[(4S)-4-[2-(3-cyanophenyl)-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-oxopentyl]guanidine
CID 89260326
(2R)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyphenyl]benzimidazol-1-yl]pentanamide
CID 143663505
[1-[(E)-2-aminopent-2-enyl]-2-(3-methoxyphenyl)benzimidazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;ethane;2-propylguanidine
CID 143663417
4-[[7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-phenylquinoxalin-2-yl]amino]butanoic acid
CID 57411696
[4-(4-fluorophenyl)piperazin-1-yl]-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 50828762
[4-(4-fluorophenyl)piperazin-1-yl]-(4-methyl-2-phenylpyrimidin-5-yl)methanone
CID 99635559
2-[4-[1-(4-fluorophenyl)benzimidazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543629
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone
CID 38514229
[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 22523749

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenyl-1H-imidazol-5-yl)benzimidazol-1-yl]-5-oxopentyl]guanidine?
The IUPAC name of 2-[(4S)-4-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenyl-1H-imidazol-5-yl)benzimidazol-1-yl]-5-oxopentyl]guanidine (CID 143663450) is 2-[(4S)-4-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenyl-1H-imidazol-5-yl)benzimidazol-1-yl]-5-oxopentyl]guanidine.
What is the SMILES notation for 2-[(4S)-4-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenyl-1H-imidazol-5-yl)benzimidazol-1-yl]-5-oxopentyl]guanidine?
The canonical SMILES for 2-[(4S)-4-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenyl-1H-imidazol-5-yl)benzimidazol-1-yl]-5-oxopentyl]guanidine is NC(N)=NCCC[C@@H](C=O)n1c(-c2cnc(-c3ccccc3)[nH]2)nc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21.
What is the InChIKey of 2-[(4S)-4-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenyl-1H-imidazol-5-yl)benzimidazol-1-yl]-5-oxopentyl]guanidine?
The InChIKey is VDIHOTLSHQPLBA-SANMLTNESA-N. The full InChI is InChI=1S/C33H34FN9O2/c34-24-9-11-25(12-10-24)41-15-17-42(18-16-41)32(45)23-8-13-29-27(19-23)40-31(43(29)26(21-44)7-4-14-37-33(35)36)28-20-38-30(39-28)22-5-2-1-3-6-22/h1-3,5-6,8-13,19-21,26H,4,7,14-18H2,(H,38,39)(H4,35,36,37)/t26-/m0/s1.
What are the key properties of 2-[(4S)-4-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenyl-1H-imidazol-5-yl)benzimidazol-1-yl]-5-oxopentyl]guanidine?
2-[(4S)-4-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenyl-1H-imidazol-5-yl)benzimidazol-1-yl]-5-oxopentyl]guanidine has a molecular weight of 607.69 g/mol, XLogP of 3.99, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenyl-1H-imidazol-5-yl)benzimidazol-1-yl]-5-oxopentyl]guanidine is sourced from PubChem (CID 143663450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).