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

C30H46N6O7S — CID 143109086

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

(2S)-3-[[2-[(3R,5S)-1-(butylaminomethoxymethyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 143109086) has the molecular formula C30H46N6O7S and a molecular weight of 634.80 g/mol. Its IUPAC name is (2S)-3-[[2-[(3R,5S)-1-(butylaminomethoxymethyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[2-[(3R,5S)-1-(butylaminomethoxymethyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• PubChem CID: 143109086
• Molecular Formula: C30H46N6O7S
• Molecular Weight: 634.80 g/mol
• Exact Mass: 634.31
• IUPAC Name: (2S)-3-[[2-[(3R,5S)-1-(butylaminomethoxymethyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• SMILES: CCCCNCOCN1C[C@H](OCC(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)C[C@H]1CNc1ccccn1
• InChI: InChI=1S/C30H46N6O7S/c1-5-6-10-31-19-42-20-36-17-25(14-24(36)15-33-27-9-7-8-11-32-27)43-18-28(37)34-16-26(30(38)39)35-44(40,41)29-22(3)12-21(2)13-23(29)4/h7-9,11-13,24-26,31,35H,5-6,10,14-20H2,1-4H3,(H,32,33)(H,34,37)(H,38,39)/t24-,25+,26-/m0/s1
• InChIKey: YJFFHDIHQGNAMC-NXCFDTQHSA-N
• XLogP: 1.75
• TPSA: 171.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.80
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[[2-[(3R,5S)-1-(butylaminomethoxymethyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 143109086) is (2S)-3-[[2-[(3R,5S)-1-(butylaminomethoxymethyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

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

The canonical SMILES for (2S)-3-[[2-[(3R,5S)-1-(butylaminomethoxymethyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is CCCCNCOCN1C[C@H](OCC(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)C[C@H]1CNc1ccccn1.

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

The InChIKey is YJFFHDIHQGNAMC-NXCFDTQHSA-N. The full InChI is InChI=1S/C30H46N6O7S/c1-5-6-10-31-19-42-20-36-17-25(14-24(36)15-33-27-9-7-8-11-32-27)43-18-28(37)34-16-26(30(38)39)35-44(40,41)29-22(3)12-21(2)13-23(29)4/h7-9,11-13,24-26,31,35H,5-6,10,14-20H2,1-4H3,(H,32,33)(H,34,37)(H,38,39)/t24-,25+,26-/m0/s1.

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

(2S)-3-[[2-[(3R,5S)-1-(butylaminomethoxymethyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 634.80 g/mol, XLogP of 1.75, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[2-[(3R,5S)-1-(butylaminomethoxymethyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 143109086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).