3-[[4-[(1-carbamimidoylpiperidin-3-yl)methyl-methylamino]-3-methyl-4-oxobutyl]-[2-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid

About 3-[[4-[(1-carbamimidoylpiperidin-3-yl)methyl-methylamino]-3-methyl-4-oxobutyl]-[2-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid

3-[[4-[(1-carbamimidoylpiperidin-3-yl)methyl-methylamino]-3-methyl-4-oxobutyl]-[2-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid (PubChem CID 70049484) has the molecular formula C29H42N6O6S and a molecular weight of 602.76 g/mol. Its IUPAC name is 3-[[4-[(1-carbamimidoylpiperidin-3-yl)methyl-methylamino]-3-methyl-4-oxobutyl]-[2-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name	3-[[4-[(1-carbamimidoylpiperidin-3-yl)methyl-methylamino]-3-methyl-4-oxobutyl]-[2-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid
PubChem CID	70049484
Molecular Formula	C29H42N6O6S
Molecular Weight	602.76 g/mol
Exact Mass	602.29
IUPAC Name	3-[[4-[(1-carbamimidoylpiperidin-3-yl)methyl-methylamino]-3-methyl-4-oxobutyl]-[2-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid
SMILES	[H]/N=C(\N)N1CCCC(CN(C)C(=O)C(C)CCN(CCC(=O)O)C(=O)C(C)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChI	InChI=1S/C29H42N6O6S/c1-20(27(38)33(3)18-22-7-6-14-35(19-22)29(30)31)12-15-34(16-13-26(36)37)28(39)21(2)32-42(40,41)25-11-10-23-8-4-5-9-24(23)17-25/h4-5,8-11,17,20-22,32H,6-7,12-16,18-19H2,1-3H3,(H3,30,31)(H,36,37)
InChIKey	XCKZWNRCKIYMHV-UHFFFAOYSA-N
XLogP	1.90
TPSA	177.20 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.76
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1-carbamimidoylpiperidin-3-yl)methyl-methylamino]-3-methyl-4-oxobutyl]-[2-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(1-carbamimidoylpiperidin-3-yl)methyl-methylamino]-3-methyl-4-oxobutyl]-[2-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid (CID 70049484) is 3-[[4-[(1-carbamimidoylpiperidin-3-yl)methyl-methylamino]-3-methyl-4-oxobutyl]-[2-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[(1-carbamimidoylpiperidin-3-yl)methyl-methylamino]-3-methyl-4-oxobutyl]-[2-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(1-carbamimidoylpiperidin-3-yl)methyl-methylamino]-3-methyl-4-oxobutyl]-[2-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid is [H]/N=C(\N)N1CCCC(CN(C)C(=O)C(C)CCN(CCC(=O)O)C(=O)C(C)NS(=O)(=O)c2ccc3ccccc3c2)C1.

What is the InChIKey of 3-[[4-[(1-carbamimidoylpiperidin-3-yl)methyl-methylamino]-3-methyl-4-oxobutyl]-[2-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid?

The InChIKey is XCKZWNRCKIYMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6O6S/c1-20(27(38)33(3)18-22-7-6-14-35(19-22)29(30)31)12-15-34(16-13-26(36)37)28(39)21(2)32-42(40,41)25-11-10-23-8-4-5-9-24(23)17-25/h4-5,8-11,17,20-22,32H,6-7,12-16,18-19H2,1-3H3,(H3,30,31)(H,36,37).

What are the key properties of 3-[[4-[(1-carbamimidoylpiperidin-3-yl)methyl-methylamino]-3-methyl-4-oxobutyl]-[2-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid?

3-[[4-[(1-carbamimidoylpiperidin-3-yl)methyl-methylamino]-3-methyl-4-oxobutyl]-[2-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid has a molecular weight of 602.76 g/mol, XLogP of 1.90, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(1-carbamimidoylpiperidin-3-yl)methyl-methylamino]-3-methyl-4-oxobutyl]-[2-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 70049484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).