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

C28H35N7O3S — CID 44569300

IUPAC3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccnc(C)n3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIInChI=1S/C28H35N7O3S/c1-19-32-13-9-25(33-19)22-5-3-7-24(18-22)39(37,38)34-26(17-21-4-2-6-23(16-21)27(30)31)28(36)35-14-10-20(8-12-29)11-15-35/h2-7,9,13,16,18,20,26,34H,8,10-12,14-15,17,29H2,1H3,(H3,30,31)/t26-/m0/s1
InChIKeyDCUSGCCZHGGHAR-SANMLTNESA-N
MW549.70 g/mol
LogP2.21
Rot. Bonds10

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

3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide (PubChem CID 44569300) has the molecular formula C28H35N7O3S and a molecular weight of 549.70 g/mol. Its IUPAC name is 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide
PubChem CID44569300
Molecular FormulaC28H35N7O3S
Molecular Weight549.70 g/mol
Exact Mass549.25
IUPAC Name3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccnc(C)n3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIInChI=1S/C28H35N7O3S/c1-19-32-13-9-25(33-19)22-5-3-7-24(18-22)39(37,38)34-26(17-21-4-2-6-23(16-21)27(30)31)28(36)35-14-10-20(8-12-29)11-15-35/h2-7,9,13,16,18,20,26,34H,8,10-12,14-15,17,29H2,1H3,(H3,30,31)/t26-/m0/s1
InChIKeyDCUSGCCZHGGHAR-SANMLTNESA-N
XLogP2.21
TPSA168.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.70
LogP ≤ 52.21
H-Bond Donors ≤ 54
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-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide?
The IUPAC name of 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide (CID 44569300) is 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide?
The canonical SMILES for 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccnc(C)n3)c2)C(=O)N2CCC(CCN)CC2)c1.
What is the InChIKey of 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide?
The InChIKey is DCUSGCCZHGGHAR-SANMLTNESA-N. The full InChI is InChI=1S/C28H35N7O3S/c1-19-32-13-9-25(33-19)22-5-3-7-24(18-22)39(37,38)34-26(17-21-4-2-6-23(16-21)27(30)31)28(36)35-14-10-20(8-12-29)11-15-35/h2-7,9,13,16,18,20,26,34H,8,10-12,14-15,17,29H2,1H3,(H3,30,31)/t26-/m0/s1.
What are the key properties of 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide?
3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide has a molecular weight of 549.70 g/mol, XLogP of 2.21, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide is sourced from PubChem (CID 44569300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).