N-(7-aminoheptyl)-1-benzyl-4-[3-(hydroxyamino)-3-oxopropyl]-5-(3-hydroxy-3,3-diphenylpropyl)pyrrole-2-carboxamide

C37H46N4O4 — CID 71720747

IUPACN-(7-aminoheptyl)-1-benzyl-4-[3-(hydroxyamino)-3-oxopropyl]-5-(3-hydroxy-3,3-diphenylpropyl)pyrrole-2-carboxamide
SMILESNCCCCCCCNC(=O)c1cc(CCC(=O)NO)c(CCC(O)(c2ccccc2)c2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C37H46N4O4/c38-25-13-2-1-3-14-26-39-36(43)34-27-30(21-22-35(42)40-45)33(41(34)28-29-15-7-4-8-16-29)23-24-37(44,31-17-9-5-10-18-31)32-19-11-6-12-20-32/h4-12,15-20,27,44-45H,1-3,13-14,21-26,28,38H2,(H,39,43)(H,40,42)
InChIKeyFQNDUWGCAVNCOX-UHFFFAOYSA-N
MW610.80 g/mol
LogP5.48
Rot. Bonds18

About N-(7-aminoheptyl)-1-benzyl-4-[3-(hydroxyamino)-3-oxopropyl]-5-(3-hydroxy-3,3-diphenylpropyl)pyrrole-2-carboxamide

N-(7-aminoheptyl)-1-benzyl-4-[3-(hydroxyamino)-3-oxopropyl]-5-(3-hydroxy-3,3-diphenylpropyl)pyrrole-2-carboxamide (PubChem CID 71720747) has the molecular formula C37H46N4O4 and a molecular weight of 610.80 g/mol. Its IUPAC name is N-(7-aminoheptyl)-1-benzyl-4-[3-(hydroxyamino)-3-oxopropyl]-5-(3-hydroxy-3,3-diphenylpropyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(7-aminoheptyl)-1-benzyl-4-[3-(hydroxyamino)-3-oxopropyl]-5-(3-hydroxy-3,3-diphenylpropyl)pyrrole-2-carboxamide
PubChem CID71720747
Molecular FormulaC37H46N4O4
Molecular Weight610.80 g/mol
Exact Mass610.35
IUPAC NameN-(7-aminoheptyl)-1-benzyl-4-[3-(hydroxyamino)-3-oxopropyl]-5-(3-hydroxy-3,3-diphenylpropyl)pyrrole-2-carboxamide
SMILESNCCCCCCCNC(=O)c1cc(CCC(=O)NO)c(CCC(O)(c2ccccc2)c2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C37H46N4O4/c38-25-13-2-1-3-14-26-39-36(43)34-27-30(21-22-35(42)40-45)33(41(34)28-29-15-7-4-8-16-29)23-24-37(44,31-17-9-5-10-18-31)32-19-11-6-12-20-32/h4-12,15-20,27,44-45H,1-3,13-14,21-26,28,38H2,(H,39,43)(H,40,42)
InChIKeyFQNDUWGCAVNCOX-UHFFFAOYSA-N
XLogP5.48
TPSA129.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.80
LogP ≤ 55.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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-(7-aminoheptyl)-1-benzyl-4-[3-(hydroxyamino)-3-oxopropyl]-5-(3-hydroxy-3,3-diphenylpropyl)pyrrole-2-carboxamide?
The IUPAC name of N-(7-aminoheptyl)-1-benzyl-4-[3-(hydroxyamino)-3-oxopropyl]-5-(3-hydroxy-3,3-diphenylpropyl)pyrrole-2-carboxamide (CID 71720747) is N-(7-aminoheptyl)-1-benzyl-4-[3-(hydroxyamino)-3-oxopropyl]-5-(3-hydroxy-3,3-diphenylpropyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-(7-aminoheptyl)-1-benzyl-4-[3-(hydroxyamino)-3-oxopropyl]-5-(3-hydroxy-3,3-diphenylpropyl)pyrrole-2-carboxamide?
The canonical SMILES for N-(7-aminoheptyl)-1-benzyl-4-[3-(hydroxyamino)-3-oxopropyl]-5-(3-hydroxy-3,3-diphenylpropyl)pyrrole-2-carboxamide is NCCCCCCCNC(=O)c1cc(CCC(=O)NO)c(CCC(O)(c2ccccc2)c2ccccc2)n1Cc1ccccc1.
What is the InChIKey of N-(7-aminoheptyl)-1-benzyl-4-[3-(hydroxyamino)-3-oxopropyl]-5-(3-hydroxy-3,3-diphenylpropyl)pyrrole-2-carboxamide?
The InChIKey is FQNDUWGCAVNCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O4/c38-25-13-2-1-3-14-26-39-36(43)34-27-30(21-22-35(42)40-45)33(41(34)28-29-15-7-4-8-16-29)23-24-37(44,31-17-9-5-10-18-31)32-19-11-6-12-20-32/h4-12,15-20,27,44-45H,1-3,13-14,21-26,28,38H2,(H,39,43)(H,40,42).
What are the key properties of N-(7-aminoheptyl)-1-benzyl-4-[3-(hydroxyamino)-3-oxopropyl]-5-(3-hydroxy-3,3-diphenylpropyl)pyrrole-2-carboxamide?
N-(7-aminoheptyl)-1-benzyl-4-[3-(hydroxyamino)-3-oxopropyl]-5-(3-hydroxy-3,3-diphenylpropyl)pyrrole-2-carboxamide has a molecular weight of 610.80 g/mol, XLogP of 5.48, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-aminoheptyl)-1-benzyl-4-[3-(hydroxyamino)-3-oxopropyl]-5-(3-hydroxy-3,3-diphenylpropyl)pyrrole-2-carboxamide is sourced from PubChem (CID 71720747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).