N-[7-(7-aminoheptylamino)heptyl]-4-[3-(hydroxyamino)-3-oxopropyl]-5-(3-hydroxy-3,3-diphenylpropyl)-1H-pyrrole-2-carboxamide

C37H55N5O4 — CID 46228838

IUPACN-[7-(7-aminoheptylamino)heptyl]-4-[3-(hydroxyamino)-3-oxopropyl]-5-(3-hydroxy-3,3-diphenylpropyl)-1H-pyrrole-2-carboxamide
SMILESNCCCCCCCNCCCCCCCNC(=O)c1cc(CCC(=O)NO)c(CCC(O)(c2ccccc2)c2ccccc2)[nH]1
InChIInChI=1S/C37H55N5O4/c38-25-13-3-1-4-14-26-39-27-15-5-2-6-16-28-40-36(44)34-29-30(21-22-35(43)42-46)33(41-34)23-24-37(45,31-17-9-7-10-18-31)32-19-11-8-12-20-32/h7-12,17-20,29,39,41,45-46H,1-6,13-16,21-28,38H2,(H,40,44)(H,42,43)
InChIKeyLZMQBRWLXTUHPE-UHFFFAOYSA-N
MW633.88 g/mol
LogP5.50
Rot. Bonds24

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

N-[7-(7-aminoheptylamino)heptyl]-4-[3-(hydroxyamino)-3-oxopropyl]-5-(3-hydroxy-3,3-diphenylpropyl)-1H-pyrrole-2-carboxamide (PubChem CID 46228838) has the molecular formula C37H55N5O4 and a molecular weight of 633.88 g/mol. Its IUPAC name is N-[7-(7-aminoheptylamino)heptyl]-4-[3-(hydroxyamino)-3-oxopropyl]-5-(3-hydroxy-3,3-diphenylpropyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[7-(7-aminoheptylamino)heptyl]-4-[3-(hydroxyamino)-3-oxopropyl]-5-(3-hydroxy-3,3-diphenylpropyl)-1H-pyrrole-2-carboxamide
PubChem CID46228838
Molecular FormulaC37H55N5O4
Molecular Weight633.88 g/mol
Exact Mass633.43
IUPAC NameN-[7-(7-aminoheptylamino)heptyl]-4-[3-(hydroxyamino)-3-oxopropyl]-5-(3-hydroxy-3,3-diphenylpropyl)-1H-pyrrole-2-carboxamide
SMILESNCCCCCCCNCCCCCCCNC(=O)c1cc(CCC(=O)NO)c(CCC(O)(c2ccccc2)c2ccccc2)[nH]1
InChIInChI=1S/C37H55N5O4/c38-25-13-3-1-4-14-26-39-27-15-5-2-6-16-28-40-36(44)34-29-30(21-22-35(43)42-46)33(41-34)23-24-37(45,31-17-9-7-10-18-31)32-19-11-8-12-20-32/h7-12,17-20,29,39,41,45-46H,1-6,13-16,21-28,38H2,(H,40,44)(H,42,43)
InChIKeyLZMQBRWLXTUHPE-UHFFFAOYSA-N
XLogP5.50
TPSA152.50 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.88
LogP ≤ 55.50
H-Bond Donors ≤ 57
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-(7-aminoheptylamino)heptyl]-4-[3-(hydroxyamino)-3-oxopropyl]-5-(3-hydroxy-3,3-diphenylpropyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[7-(7-aminoheptylamino)heptyl]-4-[3-(hydroxyamino)-3-oxopropyl]-5-(3-hydroxy-3,3-diphenylpropyl)-1H-pyrrole-2-carboxamide (CID 46228838) is N-[7-(7-aminoheptylamino)heptyl]-4-[3-(hydroxyamino)-3-oxopropyl]-5-(3-hydroxy-3,3-diphenylpropyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[7-(7-aminoheptylamino)heptyl]-4-[3-(hydroxyamino)-3-oxopropyl]-5-(3-hydroxy-3,3-diphenylpropyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[7-(7-aminoheptylamino)heptyl]-4-[3-(hydroxyamino)-3-oxopropyl]-5-(3-hydroxy-3,3-diphenylpropyl)-1H-pyrrole-2-carboxamide is NCCCCCCCNCCCCCCCNC(=O)c1cc(CCC(=O)NO)c(CCC(O)(c2ccccc2)c2ccccc2)[nH]1.
What is the InChIKey of N-[7-(7-aminoheptylamino)heptyl]-4-[3-(hydroxyamino)-3-oxopropyl]-5-(3-hydroxy-3,3-diphenylpropyl)-1H-pyrrole-2-carboxamide?
The InChIKey is LZMQBRWLXTUHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N5O4/c38-25-13-3-1-4-14-26-39-27-15-5-2-6-16-28-40-36(44)34-29-30(21-22-35(43)42-46)33(41-34)23-24-37(45,31-17-9-7-10-18-31)32-19-11-8-12-20-32/h7-12,17-20,29,39,41,45-46H,1-6,13-16,21-28,38H2,(H,40,44)(H,42,43).
What are the key properties of N-[7-(7-aminoheptylamino)heptyl]-4-[3-(hydroxyamino)-3-oxopropyl]-5-(3-hydroxy-3,3-diphenylpropyl)-1H-pyrrole-2-carboxamide?
N-[7-(7-aminoheptylamino)heptyl]-4-[3-(hydroxyamino)-3-oxopropyl]-5-(3-hydroxy-3,3-diphenylpropyl)-1H-pyrrole-2-carboxamide has a molecular weight of 633.88 g/mol, XLogP of 5.50, 24 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(7-aminoheptylamino)heptyl]-4-[3-(hydroxyamino)-3-oxopropyl]-5-(3-hydroxy-3,3-diphenylpropyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 46228838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).