N-[3-[amino(3H-benzimidazol-5-yl)amino]-1-(3,5-dimethoxyphenyl)-2-hydroxy-3-oxopropyl]-4-propan-2-ylbenzamide

C28H31N5O5 — CID 66658308

IUPACN-[3-[amino(3H-benzimidazol-5-yl)amino]-1-(3,5-dimethoxyphenyl)-2-hydroxy-3-oxopropyl]-4-propan-2-ylbenzamide
SMILESCOc1cc(OC)cc(C(NC(=O)c2ccc(C(C)C)cc2)C(O)C(=O)N(N)c2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C28H31N5O5/c1-16(2)17-5-7-18(8-6-17)27(35)32-25(19-11-21(37-3)14-22(12-19)38-4)26(34)28(36)33(29)20-9-10-23-24(13-20)31-15-30-23/h5-16,25-26,34H,29H2,1-4H3,(H,30,31)(H,32,35)
InChIKeyNLBMLCDXUQHLTO-UHFFFAOYSA-N
MW517.59 g/mol
LogP3.44
Rot. Bonds9

About N-[3-[amino(3H-benzimidazol-5-yl)amino]-1-(3,5-dimethoxyphenyl)-2-hydroxy-3-oxopropyl]-4-propan-2-ylbenzamide

N-[3-[amino(3H-benzimidazol-5-yl)amino]-1-(3,5-dimethoxyphenyl)-2-hydroxy-3-oxopropyl]-4-propan-2-ylbenzamide (PubChem CID 66658308) has the molecular formula C28H31N5O5 and a molecular weight of 517.59 g/mol. Its IUPAC name is N-[3-[amino(3H-benzimidazol-5-yl)amino]-1-(3,5-dimethoxyphenyl)-2-hydroxy-3-oxopropyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[3-[amino(3H-benzimidazol-5-yl)amino]-1-(3,5-dimethoxyphenyl)-2-hydroxy-3-oxopropyl]-4-propan-2-ylbenzamide
PubChem CID66658308
Molecular FormulaC28H31N5O5
Molecular Weight517.59 g/mol
Exact Mass517.23
IUPAC NameN-[3-[amino(3H-benzimidazol-5-yl)amino]-1-(3,5-dimethoxyphenyl)-2-hydroxy-3-oxopropyl]-4-propan-2-ylbenzamide
SMILESCOc1cc(OC)cc(C(NC(=O)c2ccc(C(C)C)cc2)C(O)C(=O)N(N)c2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C28H31N5O5/c1-16(2)17-5-7-18(8-6-17)27(35)32-25(19-11-21(37-3)14-22(12-19)38-4)26(34)28(36)33(29)20-9-10-23-24(13-20)31-15-30-23/h5-16,25-26,34H,29H2,1-4H3,(H,30,31)(H,32,35)
InChIKeyNLBMLCDXUQHLTO-UHFFFAOYSA-N
XLogP3.44
TPSA142.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[3-[amino(3H-benzimidazol-5-yl)amino]-1-(3,5-dimethoxyphenyl)-2-hydroxy-3-oxopropyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[3-[amino(3H-benzimidazol-5-yl)amino]-1-(3,5-dimethoxyphenyl)-2-hydroxy-3-oxopropyl]-4-propan-2-ylbenzamide (CID 66658308) is N-[3-[amino(3H-benzimidazol-5-yl)amino]-1-(3,5-dimethoxyphenyl)-2-hydroxy-3-oxopropyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[3-[amino(3H-benzimidazol-5-yl)amino]-1-(3,5-dimethoxyphenyl)-2-hydroxy-3-oxopropyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[3-[amino(3H-benzimidazol-5-yl)amino]-1-(3,5-dimethoxyphenyl)-2-hydroxy-3-oxopropyl]-4-propan-2-ylbenzamide is COc1cc(OC)cc(C(NC(=O)c2ccc(C(C)C)cc2)C(O)C(=O)N(N)c2ccc3nc[nH]c3c2)c1.
What is the InChIKey of N-[3-[amino(3H-benzimidazol-5-yl)amino]-1-(3,5-dimethoxyphenyl)-2-hydroxy-3-oxopropyl]-4-propan-2-ylbenzamide?
The InChIKey is NLBMLCDXUQHLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5/c1-16(2)17-5-7-18(8-6-17)27(35)32-25(19-11-21(37-3)14-22(12-19)38-4)26(34)28(36)33(29)20-9-10-23-24(13-20)31-15-30-23/h5-16,25-26,34H,29H2,1-4H3,(H,30,31)(H,32,35).
What are the key properties of N-[3-[amino(3H-benzimidazol-5-yl)amino]-1-(3,5-dimethoxyphenyl)-2-hydroxy-3-oxopropyl]-4-propan-2-ylbenzamide?
N-[3-[amino(3H-benzimidazol-5-yl)amino]-1-(3,5-dimethoxyphenyl)-2-hydroxy-3-oxopropyl]-4-propan-2-ylbenzamide has a molecular weight of 517.59 g/mol, XLogP of 3.44, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[amino(3H-benzimidazol-5-yl)amino]-1-(3,5-dimethoxyphenyl)-2-hydroxy-3-oxopropyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 66658308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).