methyl 2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[5-(1-amino-4-methylidenecyclohept-2-en-1-yl)pentanoylamino]propanoate

C31H49N5O7S — CID 122448747

About methyl 2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[5-(1-amino-4-methylidenecyclohept-2-en-1-yl)pentanoylamino]propanoate

methyl 2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[5-(1-amino-4-methylidenecyclohept-2-en-1-yl)pentanoylamino]propanoate (PubChem CID 122448747) has the molecular formula C31H49N5O7S and a molecular weight of 635.83 g/mol. Its IUPAC name is methyl 2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[5-(1-amino-4-methylidenecyclohept-2-en-1-yl)pentanoylamino]propanoate.

Molecular Properties

• Compound Name: methyl 2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[5-(1-amino-4-methylidenecyclohept-2-en-1-yl)pentanoylamino]propanoate
• PubChem CID: 122448747
• Molecular Formula: C31H49N5O7S
• Molecular Weight: 635.83 g/mol
• Exact Mass: 635.34
• IUPAC Name: methyl 2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[5-(1-amino-4-methylidenecyclohept-2-en-1-yl)pentanoylamino]propanoate
• SMILES: C=C1C=CC(N)(CCCCC(=O)NCC(NS(=O)(=O)c2c(C)cc(OCCCC(=O)NCCN)cc2C)C(=O)OC)CCC1
• InChI: InChI=1S/C31H49N5O7S/c1-22-9-7-14-31(33,15-12-22)13-6-5-10-28(38)35-21-26(30(39)42-4)36-44(40,41)29-23(2)19-25(20-24(29)3)43-18-8-11-27(37)34-17-16-32/h12,15,19-20,26,36H,1,5-11,13-14,16-18,21,32-33H2,2-4H3,(H,34,37)(H,35,38)
• InChIKey: RUXGPDHILCMNIT-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 191.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.83
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[5-(1-amino-4-methylidenecyclohept-2-en-1-yl)pentanoylamino]propanoate?

The IUPAC name of methyl 2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[5-(1-amino-4-methylidenecyclohept-2-en-1-yl)pentanoylamino]propanoate (CID 122448747) is methyl 2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[5-(1-amino-4-methylidenecyclohept-2-en-1-yl)pentanoylamino]propanoate.

What is the SMILES notation for methyl 2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[5-(1-amino-4-methylidenecyclohept-2-en-1-yl)pentanoylamino]propanoate?

The canonical SMILES for methyl 2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[5-(1-amino-4-methylidenecyclohept-2-en-1-yl)pentanoylamino]propanoate is C=C1C=CC(N)(CCCCC(=O)NCC(NS(=O)(=O)c2c(C)cc(OCCCC(=O)NCCN)cc2C)C(=O)OC)CCC1.

What is the InChIKey of methyl 2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[5-(1-amino-4-methylidenecyclohept-2-en-1-yl)pentanoylamino]propanoate?

The InChIKey is RUXGPDHILCMNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N5O7S/c1-22-9-7-14-31(33,15-12-22)13-6-5-10-28(38)35-21-26(30(39)42-4)36-44(40,41)29-23(2)19-25(20-24(29)3)43-18-8-11-27(37)34-17-16-32/h12,15,19-20,26,36H,1,5-11,13-14,16-18,21,32-33H2,2-4H3,(H,34,37)(H,35,38).

What are the key properties of methyl 2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[5-(1-amino-4-methylidenecyclohept-2-en-1-yl)pentanoylamino]propanoate?

methyl 2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[5-(1-amino-4-methylidenecyclohept-2-en-1-yl)pentanoylamino]propanoate has a molecular weight of 635.83 g/mol, XLogP of 2.03, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[5-(1-amino-4-methylidenecyclohept-2-en-1-yl)pentanoylamino]propanoate is sourced from PubChem (CID 122448747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).