4-[2-[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide

C30H35N5O5S — CID 18989287

IUPAC4-[2-[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide
SMILES[H]/N=C(/N)c1ccc(CC(C(=O)N2CCCCC2)N2CCC(NS(=O)(=O)c3ccc4ccc(OC)cc4c3)C2=O)cc1
InChIInChI=1S/C30H35N5O5S/c1-40-24-11-9-21-10-12-25(19-23(21)18-24)41(38,39)33-26-13-16-35(29(26)36)27(30(37)34-14-3-2-4-15-34)17-20-5-7-22(8-6-20)28(31)32/h5-12,18-19,26-27,33H,2-4,13-17H2,1H3,(H3,31,32)
InChIKeyMNTQISDRXQRPNU-UHFFFAOYSA-N
MW577.71 g/mol
LogP2.64
Rot. Bonds9

About 4-[2-[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide

4-[2-[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide (PubChem CID 18989287) has the molecular formula C30H35N5O5S and a molecular weight of 577.71 g/mol. Its IUPAC name is 4-[2-[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide
PubChem CID18989287
Molecular FormulaC30H35N5O5S
Molecular Weight577.71 g/mol
Exact Mass577.24
IUPAC Name4-[2-[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide
SMILES[H]/N=C(/N)c1ccc(CC(C(=O)N2CCCCC2)N2CCC(NS(=O)(=O)c3ccc4ccc(OC)cc4c3)C2=O)cc1
InChIInChI=1S/C30H35N5O5S/c1-40-24-11-9-21-10-12-25(19-23(21)18-24)41(38,39)33-26-13-16-35(29(26)36)27(30(37)34-14-3-2-4-15-34)17-20-5-7-22(8-6-20)28(31)32/h5-12,18-19,26-27,33H,2-4,13-17H2,1H3,(H3,31,32)
InChIKeyMNTQISDRXQRPNU-UHFFFAOYSA-N
XLogP2.64
TPSA145.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.71
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-carbamimidoylphenyl)-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxopiperidin-1-yl]propanoic acid
CID 18989285
ethyl 2-[3-(benzo[f][1,3]benzodioxol-6-ylsulfonylamino)-2-oxopiperidin-1-yl]-3-(4-carbamimidoylphenyl)propanoate
CID 18989338
3-[[(3R)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 10766061
N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide
CID 4406
N-[(4-carbamimidoylphenyl)methyl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide
CID 22985412
3-(4-carbamimidoylphenyl)-2-[3-[(6-methoxynaphthalen-2-yl)-sulfinoamino]-2-oxopyrrolidin-1-yl]propanoic acid
CID 57321305
3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 67366012
N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[2-(naphthalen-2-ylsulfonylamino)ethylamino]acetamide
CID 102304009
(2R)-3-[[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid
CID 10257341
methyl 1-[(2R)-2-amino-3-(4-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]piperidine-3-carboxylate
CID 67912501
3-amino-5-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylmethylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 142630750
N-[1-[(2-aminoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide
CID 10116445

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide?
The IUPAC name of 4-[2-[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide (CID 18989287) is 4-[2-[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide.
What is the SMILES notation for 4-[2-[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide?
The canonical SMILES for 4-[2-[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide is [H]/N=C(/N)c1ccc(CC(C(=O)N2CCCCC2)N2CCC(NS(=O)(=O)c3ccc4ccc(OC)cc4c3)C2=O)cc1.
What is the InChIKey of 4-[2-[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide?
The InChIKey is MNTQISDRXQRPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O5S/c1-40-24-11-9-21-10-12-25(19-23(21)18-24)41(38,39)33-26-13-16-35(29(26)36)27(30(37)34-14-3-2-4-15-34)17-20-5-7-22(8-6-20)28(31)32/h5-12,18-19,26-27,33H,2-4,13-17H2,1H3,(H3,31,32).
What are the key properties of 4-[2-[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide?
4-[2-[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide has a molecular weight of 577.71 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide is sourced from PubChem (CID 18989287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).