3-amino-N-[4-[3-[[(2S)-1-[4-[2-(benzylcarbamoylamino)ethyl]piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]phenyl]propanamide

C40H48N8O5S — CID 71495868

IUPAC3-amino-N-[4-[3-[[(2S)-1-[4-[2-(benzylcarbamoylamino)ethyl]piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]phenyl]propanamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccc(NC(=O)CCN)cc3)c2)C(=O)N2CCC(CCNC(=O)NCc3ccccc3)CC2)c1
InChIInChI=1S/C40H48N8O5S/c41-20-16-37(49)46-34-14-12-31(13-15-34)32-9-5-11-35(26-32)54(52,53)47-36(25-30-8-4-10-33(24-30)38(42)43)39(50)48-22-18-28(19-23-48)17-21-44-40(51)45-27-29-6-2-1-3-7-29/h1-15,24,26,28,36,47H,16-23,25,27,41H2,(H3,42,43)(H,46,49)(H2,44,45,51)/t36-/m0/s1
InChIKeyIAESCWQZIUPICC-BHVANESWSA-N
MW752.94 g/mol
LogP3.94
Rot. Bonds16

About 3-amino-N-[4-[3-[[(2S)-1-[4-[2-(benzylcarbamoylamino)ethyl]piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]phenyl]propanamide

3-amino-N-[4-[3-[[(2S)-1-[4-[2-(benzylcarbamoylamino)ethyl]piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]phenyl]propanamide (PubChem CID 71495868) has the molecular formula C40H48N8O5S and a molecular weight of 752.94 g/mol. Its IUPAC name is 3-amino-N-[4-[3-[[(2S)-1-[4-[2-(benzylcarbamoylamino)ethyl]piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]phenyl]propanamide.

Molecular Properties

Compound Name3-amino-N-[4-[3-[[(2S)-1-[4-[2-(benzylcarbamoylamino)ethyl]piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]phenyl]propanamide
PubChem CID71495868
Molecular FormulaC40H48N8O5S
Molecular Weight752.94 g/mol
Exact Mass752.35
IUPAC Name3-amino-N-[4-[3-[[(2S)-1-[4-[2-(benzylcarbamoylamino)ethyl]piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]phenyl]propanamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccc(NC(=O)CCN)cc3)c2)C(=O)N2CCC(CCNC(=O)NCc3ccccc3)CC2)c1
InChIInChI=1S/C40H48N8O5S/c41-20-16-37(49)46-34-14-12-31(13-15-34)32-9-5-11-35(26-32)54(52,53)47-36(25-30-8-4-10-33(24-30)38(42)43)39(50)48-22-18-28(19-23-48)17-21-44-40(51)45-27-29-6-2-1-3-7-29/h1-15,24,26,28,36,47H,16-23,25,27,41H2,(H3,42,43)(H,46,49)(H2,44,45,51)/t36-/m0/s1
InChIKeyIAESCWQZIUPICC-BHVANESWSA-N
XLogP3.94
TPSA212.60 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.94
LogP ≤ 53.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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-amino-N-[4-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide
CID 11656797
4-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-phenylphenyl)sulfonylamino]propyl]benzenecarboximidamide
CID 25031365
N-[4-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]-3-(diaminomethylideneamino)propanamide
CID 11628768
3-[(2R)-2-[[3-(4-aminobutyl)phenyl]sulfonylamino]-3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide
CID 130388776
1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidine-3-carboxamide
CID 25032202
3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide
CID 44573378
4-[4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperazin-1-yl]-N-methyl-4-oxobutanamide
CID 44573274
3-[2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 10648867
4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoic acid
CID 130388897
benzyl 4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylmethyl]-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate
CID 161268362
4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide;sulfane
CID 72837060
4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperazin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide
CID 25031452

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[3-[[(2S)-1-[4-[2-(benzylcarbamoylamino)ethyl]piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]phenyl]propanamide?
The IUPAC name of 3-amino-N-[4-[3-[[(2S)-1-[4-[2-(benzylcarbamoylamino)ethyl]piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]phenyl]propanamide (CID 71495868) is 3-amino-N-[4-[3-[[(2S)-1-[4-[2-(benzylcarbamoylamino)ethyl]piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]phenyl]propanamide.
What is the SMILES notation for 3-amino-N-[4-[3-[[(2S)-1-[4-[2-(benzylcarbamoylamino)ethyl]piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]phenyl]propanamide?
The canonical SMILES for 3-amino-N-[4-[3-[[(2S)-1-[4-[2-(benzylcarbamoylamino)ethyl]piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]phenyl]propanamide is [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccc(NC(=O)CCN)cc3)c2)C(=O)N2CCC(CCNC(=O)NCc3ccccc3)CC2)c1.
What is the InChIKey of 3-amino-N-[4-[3-[[(2S)-1-[4-[2-(benzylcarbamoylamino)ethyl]piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]phenyl]propanamide?
The InChIKey is IAESCWQZIUPICC-BHVANESWSA-N. The full InChI is InChI=1S/C40H48N8O5S/c41-20-16-37(49)46-34-14-12-31(13-15-34)32-9-5-11-35(26-32)54(52,53)47-36(25-30-8-4-10-33(24-30)38(42)43)39(50)48-22-18-28(19-23-48)17-21-44-40(51)45-27-29-6-2-1-3-7-29/h1-15,24,26,28,36,47H,16-23,25,27,41H2,(H3,42,43)(H,46,49)(H2,44,45,51)/t36-/m0/s1.
What are the key properties of 3-amino-N-[4-[3-[[(2S)-1-[4-[2-(benzylcarbamoylamino)ethyl]piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]phenyl]propanamide?
3-amino-N-[4-[3-[[(2S)-1-[4-[2-(benzylcarbamoylamino)ethyl]piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]phenyl]propanamide has a molecular weight of 752.94 g/mol, XLogP of 3.94, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[3-[[(2S)-1-[4-[2-(benzylcarbamoylamino)ethyl]piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]phenyl]propanamide is sourced from PubChem (CID 71495868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).