(3-amino-3-oxopropyl)-[[2-(1H-benzimidazole-2-carbonylamino)-3-cyclobutylpropanoyl]-tert-butylamino]carbamic acid

C23H32N6O5 — CID 175450829

IUPAC(3-amino-3-oxopropyl)-[[2-(1H-benzimidazole-2-carbonylamino)-3-cyclobutylpropanoyl]-tert-butylamino]carbamic acid
SMILESCC(C)(C)N(C(=O)C(CC1CCC1)NC(=O)c1nc2ccccc2[nH]1)N(CCC(N)=O)C(=O)O
InChIInChI=1S/C23H32N6O5/c1-23(2,3)29(28(22(33)34)12-11-18(24)30)21(32)17(13-14-7-6-8-14)27-20(31)19-25-15-9-4-5-10-16(15)26-19/h4-5,9-10,14,17H,6-8,11-13H2,1-3H3,(H2,24,30)(H,25,26)(H,27,31)(H,33,34)
InChIKeyXVTNVFOJXUXRAL-UHFFFAOYSA-N
MW472.55 g/mol
LogP2.25
Rot. Bonds8

About (3-amino-3-oxopropyl)-[[2-(1H-benzimidazole-2-carbonylamino)-3-cyclobutylpropanoyl]-tert-butylamino]carbamic acid

(3-amino-3-oxopropyl)-[[2-(1H-benzimidazole-2-carbonylamino)-3-cyclobutylpropanoyl]-tert-butylamino]carbamic acid (PubChem CID 175450829) has the molecular formula C23H32N6O5 and a molecular weight of 472.55 g/mol. Its IUPAC name is (3-amino-3-oxopropyl)-[[2-(1H-benzimidazole-2-carbonylamino)-3-cyclobutylpropanoyl]-tert-butylamino]carbamic acid.

Molecular Properties

Compound Name(3-amino-3-oxopropyl)-[[2-(1H-benzimidazole-2-carbonylamino)-3-cyclobutylpropanoyl]-tert-butylamino]carbamic acid
PubChem CID175450829
Molecular FormulaC23H32N6O5
Molecular Weight472.55 g/mol
Exact Mass472.24
IUPAC Name(3-amino-3-oxopropyl)-[[2-(1H-benzimidazole-2-carbonylamino)-3-cyclobutylpropanoyl]-tert-butylamino]carbamic acid
SMILESCC(C)(C)N(C(=O)C(CC1CCC1)NC(=O)c1nc2ccccc2[nH]1)N(CCC(N)=O)C(=O)O
InChIInChI=1S/C23H32N6O5/c1-23(2,3)29(28(22(33)34)12-11-18(24)30)21(32)17(13-14-7-6-8-14)27-20(31)19-25-15-9-4-5-10-16(15)26-19/h4-5,9-10,14,17H,6-8,11-13H2,1-3H3,(H2,24,30)(H,25,26)(H,27,31)(H,33,34)
InChIKeyXVTNVFOJXUXRAL-UHFFFAOYSA-N
XLogP2.25
TPSA161.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-3-oxopropyl)-[[2-(1H-benzimidazole-2-carbonylamino)-3-cyclobutylpropanoyl]-tert-butylamino]carbamic acid?
The IUPAC name of (3-amino-3-oxopropyl)-[[2-(1H-benzimidazole-2-carbonylamino)-3-cyclobutylpropanoyl]-tert-butylamino]carbamic acid (CID 175450829) is (3-amino-3-oxopropyl)-[[2-(1H-benzimidazole-2-carbonylamino)-3-cyclobutylpropanoyl]-tert-butylamino]carbamic acid.
What is the SMILES notation for (3-amino-3-oxopropyl)-[[2-(1H-benzimidazole-2-carbonylamino)-3-cyclobutylpropanoyl]-tert-butylamino]carbamic acid?
The canonical SMILES for (3-amino-3-oxopropyl)-[[2-(1H-benzimidazole-2-carbonylamino)-3-cyclobutylpropanoyl]-tert-butylamino]carbamic acid is CC(C)(C)N(C(=O)C(CC1CCC1)NC(=O)c1nc2ccccc2[nH]1)N(CCC(N)=O)C(=O)O.
What is the InChIKey of (3-amino-3-oxopropyl)-[[2-(1H-benzimidazole-2-carbonylamino)-3-cyclobutylpropanoyl]-tert-butylamino]carbamic acid?
The InChIKey is XVTNVFOJXUXRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O5/c1-23(2,3)29(28(22(33)34)12-11-18(24)30)21(32)17(13-14-7-6-8-14)27-20(31)19-25-15-9-4-5-10-16(15)26-19/h4-5,9-10,14,17H,6-8,11-13H2,1-3H3,(H2,24,30)(H,25,26)(H,27,31)(H,33,34).
What are the key properties of (3-amino-3-oxopropyl)-[[2-(1H-benzimidazole-2-carbonylamino)-3-cyclobutylpropanoyl]-tert-butylamino]carbamic acid?
(3-amino-3-oxopropyl)-[[2-(1H-benzimidazole-2-carbonylamino)-3-cyclobutylpropanoyl]-tert-butylamino]carbamic acid has a molecular weight of 472.55 g/mol, XLogP of 2.25, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-oxopropyl)-[[2-(1H-benzimidazole-2-carbonylamino)-3-cyclobutylpropanoyl]-tert-butylamino]carbamic acid is sourced from PubChem (CID 175450829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).