[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-benzylcarbamic acid

C24H23N5O4 — CID 66658239

IUPAC[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-benzylcarbamic acid
SMILESNN(C(=O)C(O)C(c1ccccc1)N(Cc1ccccc1)C(=O)O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C24H23N5O4/c25-29(18-11-12-19-20(13-18)27-15-26-19)23(31)22(30)21(17-9-5-2-6-10-17)28(24(32)33)14-16-7-3-1-4-8-16/h1-13,15,21-22,30H,14,25H2,(H,26,27)(H,32,33)
InChIKeyMFGXQPASHSUANU-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.05
Rot. Bonds7

About [3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-benzylcarbamic acid

[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-benzylcarbamic acid (PubChem CID 66658239) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is [3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-benzylcarbamic acid.

Molecular Properties

Compound Name[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-benzylcarbamic acid
PubChem CID66658239
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Name[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-benzylcarbamic acid
SMILESNN(C(=O)C(O)C(c1ccccc1)N(Cc1ccccc1)C(=O)O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C24H23N5O4/c25-29(18-11-12-19-20(13-18)27-15-26-19)23(31)22(30)21(17-9-5-2-6-10-17)28(24(32)33)14-16-7-3-1-4-8-16/h1-13,15,21-22,30H,14,25H2,(H,26,27)(H,32,33)
InChIKeyMFGXQPASHSUANU-UHFFFAOYSA-N
XLogP3.05
TPSA135.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxyazetidin-2-one
CID 167272158
(3R,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-hydroxyazetidin-2-one
CID 167272164
(3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-hydroxyazetidin-2-one
CID 167272859
(3R,4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-hydroxyazetidin-2-one
CID 168817625
(3S,4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-hydroxyazetidin-2-one
CID 168817643
(3S,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxyazetidin-2-one
CID 167272157
3-(3H-benzimidazol-5-yl)-4-[4-(4-oxocyclohexyl)phenyl]-1,3-oxazolidin-2-one
CID 58229099
3-(3H-benzimidazol-5-yl)-4-[4-(4-hydroxycyclohexyl)phenyl]-1,3-oxazolidin-2-one
CID 58229114
3-[5-[(4-Fluorophenyl)carbamoylamino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 11589786
N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-3-fluoro-4-methylbenzamide
CID 24797846
N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide;2,2,2-trifluoroacetic acid
CID 24798294
4-(2-acetamido-3,3,3-trifluoropropyl)-N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide
CID 24798569

Frequently Asked Questions

What is the IUPAC name of [3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-benzylcarbamic acid?
The IUPAC name of [3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-benzylcarbamic acid (CID 66658239) is [3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-benzylcarbamic acid.
What is the SMILES notation for [3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-benzylcarbamic acid?
The canonical SMILES for [3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-benzylcarbamic acid is NN(C(=O)C(O)C(c1ccccc1)N(Cc1ccccc1)C(=O)O)c1ccc2nc[nH]c2c1.
What is the InChIKey of [3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-benzylcarbamic acid?
The InChIKey is MFGXQPASHSUANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c25-29(18-11-12-19-20(13-18)27-15-26-19)23(31)22(30)21(17-9-5-2-6-10-17)28(24(32)33)14-16-7-3-1-4-8-16/h1-13,15,21-22,30H,14,25H2,(H,26,27)(H,32,33).
What are the key properties of [3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-benzylcarbamic acid?
[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-benzylcarbamic acid has a molecular weight of 445.48 g/mol, XLogP of 3.05, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-benzylcarbamic acid is sourced from PubChem (CID 66658239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).