3-[[4-[1-[2-[[3-(4-aminopiperidin-1-yl)sulfanylphenyl]methyl]butyl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]-methylamino]-N-formylpropanamide

C34H51N7O2S — CID 177155798

IUPAC3-[[4-[1-[2-[[3-(4-aminopiperidin-1-yl)sulfanylphenyl]methyl]butyl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]-methylamino]-N-formylpropanamide
SMILES[H]/N=C(/c1ccc(C2CCN(CC(CC)Cc3cccc(SN4CCC(N)CC4)c3)CC2)cc1NC)N(C)CCC(=O)NC=O
InChIInChI=1S/C34H51N7O2S/c1-4-25(20-26-6-5-7-30(21-26)44-41-18-12-29(35)13-19-41)23-40-16-10-27(11-17-40)28-8-9-31(32(22-28)37-2)34(36)39(3)15-14-33(43)38-24-42/h5-9,21-22,24-25,27,29,36-37H,4,10-20,23,35H2,1-3H3,(H,38,42,43)/b36-34-
InChIKeyWLQHEUPXTBVVIY-ZSWXBHCYSA-N
MW621.90 g/mol
LogP4.53
Rot. Bonds14

About 3-[[4-[1-[2-[[3-(4-aminopiperidin-1-yl)sulfanylphenyl]methyl]butyl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]-methylamino]-N-formylpropanamide

3-[[4-[1-[2-[[3-(4-aminopiperidin-1-yl)sulfanylphenyl]methyl]butyl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]-methylamino]-N-formylpropanamide (PubChem CID 177155798) has the molecular formula C34H51N7O2S and a molecular weight of 621.90 g/mol. Its IUPAC name is 3-[[4-[1-[2-[[3-(4-aminopiperidin-1-yl)sulfanylphenyl]methyl]butyl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]-methylamino]-N-formylpropanamide.

Molecular Properties

Compound Name3-[[4-[1-[2-[[3-(4-aminopiperidin-1-yl)sulfanylphenyl]methyl]butyl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]-methylamino]-N-formylpropanamide
PubChem CID177155798
Molecular FormulaC34H51N7O2S
Molecular Weight621.90 g/mol
Exact Mass621.38
IUPAC Name3-[[4-[1-[2-[[3-(4-aminopiperidin-1-yl)sulfanylphenyl]methyl]butyl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]-methylamino]-N-formylpropanamide
SMILES[H]/N=C(/c1ccc(C2CCN(CC(CC)Cc3cccc(SN4CCC(N)CC4)c3)CC2)cc1NC)N(C)CCC(=O)NC=O
InChIInChI=1S/C34H51N7O2S/c1-4-25(20-26-6-5-7-30(21-26)44-41-18-12-29(35)13-19-41)23-40-16-10-27(11-17-40)28-8-9-31(32(22-28)37-2)34(36)39(3)15-14-33(43)38-24-42/h5-9,21-22,24-25,27,29,36-37H,4,10-20,23,35H2,1-3H3,(H,38,42,43)/b36-34-
InChIKeyWLQHEUPXTBVVIY-ZSWXBHCYSA-N
XLogP4.53
TPSA117.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.90
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[2-[[3-(4-aminopiperidin-1-yl)sulfanylphenyl]methyl]butyl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]-methylamino]-N-formylpropanamide?
The IUPAC name of 3-[[4-[1-[2-[[3-(4-aminopiperidin-1-yl)sulfanylphenyl]methyl]butyl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]-methylamino]-N-formylpropanamide (CID 177155798) is 3-[[4-[1-[2-[[3-(4-aminopiperidin-1-yl)sulfanylphenyl]methyl]butyl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]-methylamino]-N-formylpropanamide.
What is the SMILES notation for 3-[[4-[1-[2-[[3-(4-aminopiperidin-1-yl)sulfanylphenyl]methyl]butyl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]-methylamino]-N-formylpropanamide?
The canonical SMILES for 3-[[4-[1-[2-[[3-(4-aminopiperidin-1-yl)sulfanylphenyl]methyl]butyl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]-methylamino]-N-formylpropanamide is [H]/N=C(/c1ccc(C2CCN(CC(CC)Cc3cccc(SN4CCC(N)CC4)c3)CC2)cc1NC)N(C)CCC(=O)NC=O.
What is the InChIKey of 3-[[4-[1-[2-[[3-(4-aminopiperidin-1-yl)sulfanylphenyl]methyl]butyl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]-methylamino]-N-formylpropanamide?
The InChIKey is WLQHEUPXTBVVIY-ZSWXBHCYSA-N. The full InChI is InChI=1S/C34H51N7O2S/c1-4-25(20-26-6-5-7-30(21-26)44-41-18-12-29(35)13-19-41)23-40-16-10-27(11-17-40)28-8-9-31(32(22-28)37-2)34(36)39(3)15-14-33(43)38-24-42/h5-9,21-22,24-25,27,29,36-37H,4,10-20,23,35H2,1-3H3,(H,38,42,43)/b36-34-.
What are the key properties of 3-[[4-[1-[2-[[3-(4-aminopiperidin-1-yl)sulfanylphenyl]methyl]butyl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]-methylamino]-N-formylpropanamide?
3-[[4-[1-[2-[[3-(4-aminopiperidin-1-yl)sulfanylphenyl]methyl]butyl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]-methylamino]-N-formylpropanamide has a molecular weight of 621.90 g/mol, XLogP of 4.53, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[2-[[3-(4-aminopiperidin-1-yl)sulfanylphenyl]methyl]butyl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]-methylamino]-N-formylpropanamide is sourced from PubChem (CID 177155798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).