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

C26H37N7O4S — CID 11656797

IUPAC3-amino-N-[4-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(NC(=O)CCN)cc2)C(=O)N2CCC(CCN)CC2)c1
InChIInChI=1S/C26H37N7O4S/c27-12-8-18-10-14-33(15-11-18)26(35)23(17-19-2-1-3-20(16-19)25(29)30)32-38(36,37)22-6-4-21(5-7-22)31-24(34)9-13-28/h1-7,16,18,23,32H,8-15,17,27-28H2,(H3,29,30)(H,31,34)/t23-/m0/s1
InChIKeyIUZFOKCCMJNLLQ-QHCPKHFHSA-N
MW543.69 g/mol
LogP0.73
Rot. Bonds12

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

3-amino-N-[4-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide (PubChem CID 11656797) has the molecular formula C26H37N7O4S and a molecular weight of 543.69 g/mol. Its IUPAC name is 3-amino-N-[4-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide.

Molecular Properties

Compound Name3-amino-N-[4-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide
PubChem CID11656797
Molecular FormulaC26H37N7O4S
Molecular Weight543.69 g/mol
Exact Mass543.26
IUPAC Name3-amino-N-[4-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(NC(=O)CCN)cc2)C(=O)N2CCC(CCN)CC2)c1
InChIInChI=1S/C26H37N7O4S/c27-12-8-18-10-14-33(15-11-18)26(35)23(17-19-2-1-3-20(16-19)25(29)30)32-38(36,37)22-6-4-21(5-7-22)31-24(34)9-13-28/h1-7,16,18,23,32H,8-15,17,27-28H2,(H3,29,30)(H,31,34)/t23-/m0/s1
InChIKeyIUZFOKCCMJNLLQ-QHCPKHFHSA-N
XLogP0.73
TPSA197.49 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 50.73
H-Bond Donors ≤ 56
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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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide?
The IUPAC name of 3-amino-N-[4-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide (CID 11656797) is 3-amino-N-[4-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide.
What is the SMILES notation for 3-amino-N-[4-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide?
The canonical SMILES for 3-amino-N-[4-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide is [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(NC(=O)CCN)cc2)C(=O)N2CCC(CCN)CC2)c1.
What is the InChIKey of 3-amino-N-[4-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide?
The InChIKey is IUZFOKCCMJNLLQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H37N7O4S/c27-12-8-18-10-14-33(15-11-18)26(35)23(17-19-2-1-3-20(16-19)25(29)30)32-38(36,37)22-6-4-21(5-7-22)31-24(34)9-13-28/h1-7,16,18,23,32H,8-15,17,27-28H2,(H3,29,30)(H,31,34)/t23-/m0/s1.
What are the key properties of 3-amino-N-[4-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide?
3-amino-N-[4-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide has a molecular weight of 543.69 g/mol, XLogP of 0.73, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 11656797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).