3-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(butylcarbamoyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

About 3-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(butylcarbamoyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

3-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(butylcarbamoyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 69487911) has the molecular formula C29H42N6O7S and a molecular weight of 618.76 g/mol. Its IUPAC name is 3-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(butylcarbamoyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name	3-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(butylcarbamoyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID	69487911
Molecular Formula	C29H42N6O7S
Molecular Weight	618.76 g/mol
Exact Mass	618.28
IUPAC Name	3-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(butylcarbamoyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILES	CCCCNC(=O)N1CC(OCC(=O)NCC(NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)CC1C(N)c1ccccn1
InChI	InChI=1S/C29H42N6O7S/c1-5-6-10-32-29(39)35-16-21(14-24(35)26(30)22-9-7-8-11-31-22)42-17-25(36)33-15-23(28(37)38)34-43(40,41)27-19(3)12-18(2)13-20(27)4/h7-9,11-13,21,23-24,26,34H,5-6,10,14-17,30H2,1-4H3,(H,32,39)(H,33,36)(H,37,38)
InChIKey	UNNWFBOREBXRIZ-UHFFFAOYSA-N
XLogP	1.52
TPSA	193.05 Å²
H-Bond Donors	5
H-Bond Acceptors	8
Rotatable Bonds	14
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.76
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(butylcarbamoyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The IUPAC name of 3-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(butylcarbamoyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 69487911) is 3-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(butylcarbamoyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

What is the SMILES notation for 3-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(butylcarbamoyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The canonical SMILES for 3-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(butylcarbamoyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is CCCCNC(=O)N1CC(OCC(=O)NCC(NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)CC1C(N)c1ccccn1.

What is the InChIKey of 3-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(butylcarbamoyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The InChIKey is UNNWFBOREBXRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6O7S/c1-5-6-10-32-29(39)35-16-21(14-24(35)26(30)22-9-7-8-11-31-22)42-17-25(36)33-15-23(28(37)38)34-43(40,41)27-19(3)12-18(2)13-20(27)4/h7-9,11-13,21,23-24,26,34H,5-6,10,14-17,30H2,1-4H3,(H,32,39)(H,33,36)(H,37,38).

What are the key properties of 3-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(butylcarbamoyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

3-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(butylcarbamoyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 618.76 g/mol, XLogP of 1.52, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[5-[amino(pyridin-2-yl)methyl]-1-(butylcarbamoyl)pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 69487911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).