3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide

C25H34N6O4S — CID 44573378

IUPAC3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCCCC2C)c1
InChIInChI=1S/C25H34N6O4S/c1-17-6-2-3-13-31(17)25(33)22(15-18-7-4-8-19(14-18)24(27)28)30-36(34,35)21-10-5-9-20(16-21)29-23(32)11-12-26/h4-5,7-10,14,16-17,22,30H,2-3,6,11-13,15,26H2,1H3,(H3,27,28)(H,29,32)/t17?,22-/m0/s1
InChIKeyZTGIKJJBRLQJBY-UGNFMNBCSA-N
MW514.65 g/mol
LogP1.55
Rot. Bonds10

About 3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide

3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide (PubChem CID 44573378) has the molecular formula C25H34N6O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is 3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide.

Molecular Properties

Compound Name3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide
PubChem CID44573378
Molecular FormulaC25H34N6O4S
Molecular Weight514.65 g/mol
Exact Mass514.24
IUPAC Name3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCCCC2C)c1
InChIInChI=1S/C25H34N6O4S/c1-17-6-2-3-13-31(17)25(33)22(15-18-7-4-8-19(14-18)24(27)28)30-36(34,35)21-10-5-9-20(16-21)29-23(32)11-12-26/h4-5,7-10,14,16-17,22,30H,2-3,6,11-13,15,26H2,1H3,(H3,27,28)(H,29,32)/t17?,22-/m0/s1
InChIKeyZTGIKJJBRLQJBY-UGNFMNBCSA-N
XLogP1.55
TPSA171.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 51.55
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide?
The IUPAC name of 3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide (CID 44573378) is 3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide.
What is the SMILES notation for 3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide?
The canonical SMILES for 3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide is [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCCCC2C)c1.
What is the InChIKey of 3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide?
The InChIKey is ZTGIKJJBRLQJBY-UGNFMNBCSA-N. The full InChI is InChI=1S/C25H34N6O4S/c1-17-6-2-3-13-31(17)25(33)22(15-18-7-4-8-19(14-18)24(27)28)30-36(34,35)21-10-5-9-20(16-21)29-23(32)11-12-26/h4-5,7-10,14,16-17,22,30H,2-3,6,11-13,15,26H2,1H3,(H3,27,28)(H,29,32)/t17?,22-/m0/s1.
What are the key properties of 3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide?
3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide has a molecular weight of 514.65 g/mol, XLogP of 1.55, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 44573378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).