3-[(2S)-2-[[3-(4-aminobutyl)phenyl]sulfonylamino]-3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide

C27H40N6O3S — CID 44569667

IUPAC3-[(2S)-2-[[3-(4-aminobutyl)phenyl]sulfonylamino]-3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(CCCCN)c2)C(=O)N2CCC(CCN)CC2)c1
InChIInChI=1S/C27H40N6O3S/c28-13-2-1-5-21-6-4-9-24(18-21)37(35,36)32-25(19-22-7-3-8-23(17-22)26(30)31)27(34)33-15-11-20(10-14-29)12-16-33/h3-4,6-9,17-18,20,25,32H,1-2,5,10-16,19,28-29H2,(H3,30,31)/t25-/m0/s1
InChIKeyWAFSHTVICTUASP-VWLOTQADSA-N
MW528.72 g/mol
LogP1.73
Rot. Bonds13

About 3-[(2S)-2-[[3-(4-aminobutyl)phenyl]sulfonylamino]-3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide

3-[(2S)-2-[[3-(4-aminobutyl)phenyl]sulfonylamino]-3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide (PubChem CID 44569667) has the molecular formula C27H40N6O3S and a molecular weight of 528.72 g/mol. Its IUPAC name is 3-[(2S)-2-[[3-(4-aminobutyl)phenyl]sulfonylamino]-3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(2S)-2-[[3-(4-aminobutyl)phenyl]sulfonylamino]-3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide
PubChem CID44569667
Molecular FormulaC27H40N6O3S
Molecular Weight528.72 g/mol
Exact Mass528.29
IUPAC Name3-[(2S)-2-[[3-(4-aminobutyl)phenyl]sulfonylamino]-3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(CCCCN)c2)C(=O)N2CCC(CCN)CC2)c1
InChIInChI=1S/C27H40N6O3S/c28-13-2-1-5-21-6-4-9-24(18-21)37(35,36)32-25(19-22-7-3-8-23(17-22)26(30)31)27(34)33-15-11-20(10-14-29)12-16-33/h3-4,6-9,17-18,20,25,32H,1-2,5,10-16,19,28-29H2,(H3,30,31)/t25-/m0/s1
InChIKeyWAFSHTVICTUASP-VWLOTQADSA-N
XLogP1.73
TPSA168.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.72
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2S)-2-[[3-(4-aminobutyl)phenyl]sulfonylamino]-3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide?
The IUPAC name of 3-[(2S)-2-[[3-(4-aminobutyl)phenyl]sulfonylamino]-3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide (CID 44569667) is 3-[(2S)-2-[[3-(4-aminobutyl)phenyl]sulfonylamino]-3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(2S)-2-[[3-(4-aminobutyl)phenyl]sulfonylamino]-3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide?
The canonical SMILES for 3-[(2S)-2-[[3-(4-aminobutyl)phenyl]sulfonylamino]-3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(CCCCN)c2)C(=O)N2CCC(CCN)CC2)c1.
What is the InChIKey of 3-[(2S)-2-[[3-(4-aminobutyl)phenyl]sulfonylamino]-3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide?
The InChIKey is WAFSHTVICTUASP-VWLOTQADSA-N. The full InChI is InChI=1S/C27H40N6O3S/c28-13-2-1-5-21-6-4-9-24(18-21)37(35,36)32-25(19-22-7-3-8-23(17-22)26(30)31)27(34)33-15-11-20(10-14-29)12-16-33/h3-4,6-9,17-18,20,25,32H,1-2,5,10-16,19,28-29H2,(H3,30,31)/t25-/m0/s1.
What are the key properties of 3-[(2S)-2-[[3-(4-aminobutyl)phenyl]sulfonylamino]-3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide?
3-[(2S)-2-[[3-(4-aminobutyl)phenyl]sulfonylamino]-3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide has a molecular weight of 528.72 g/mol, XLogP of 1.73, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[[3-(4-aminobutyl)phenyl]sulfonylamino]-3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide is sourced from PubChem (CID 44569667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).