3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[methylsulfonyl(propyl)amino]-N-pent-3-yn-2-ylbenzamide

C54H74N6O8S2 — CID 87632213

IUPAC3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[methylsulfonyl(propyl)amino]-N-pent-3-yn-2-ylbenzamide
SMILESCC#CC(C)NC(=O)c1cc(COCC(C)(N)Cc2ccccc2)cc(N(CCC)S(C)(=O)=O)c1.CC#CC(C)NC(=O)c1cc(COCC(C)(N)Cc2ccccc2)cc(N(CCC)S(C)(=O)=O)c1
InChIInChI=1S/2C27H37N3O4S/c2*1-6-11-21(3)29-26(31)24-15-23(16-25(17-24)30(14-7-2)35(5,32)33)19-34-20-27(4,28)18-22-12-9-8-10-13-22/h2*8-10,12-13,15-17,21H,7,14,18-20,28H2,1-5H3,(H,29,31)
InChIKeyDBSDIKKIWSACSX-UHFFFAOYSA-N
MW999.35 g/mol
LogP6.96
Rot. Bonds24

About 3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[methylsulfonyl(propyl)amino]-N-pent-3-yn-2-ylbenzamide

3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[methylsulfonyl(propyl)amino]-N-pent-3-yn-2-ylbenzamide (PubChem CID 87632213) has the molecular formula C54H74N6O8S2 and a molecular weight of 999.35 g/mol. Its IUPAC name is 3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[methylsulfonyl(propyl)amino]-N-pent-3-yn-2-ylbenzamide.

Molecular Properties

Compound Name3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[methylsulfonyl(propyl)amino]-N-pent-3-yn-2-ylbenzamide
PubChem CID87632213
Molecular FormulaC54H74N6O8S2
Molecular Weight999.35 g/mol
Exact Mass998.50
IUPAC Name3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[methylsulfonyl(propyl)amino]-N-pent-3-yn-2-ylbenzamide
SMILESCC#CC(C)NC(=O)c1cc(COCC(C)(N)Cc2ccccc2)cc(N(CCC)S(C)(=O)=O)c1.CC#CC(C)NC(=O)c1cc(COCC(C)(N)Cc2ccccc2)cc(N(CCC)S(C)(=O)=O)c1
InChIInChI=1S/2C27H37N3O4S/c2*1-6-11-21(3)29-26(31)24-15-23(16-25(17-24)30(14-7-2)35(5,32)33)19-34-20-27(4,28)18-22-12-9-8-10-13-22/h2*8-10,12-13,15-17,21H,7,14,18-20,28H2,1-5H3,(H,29,31)
InChIKeyDBSDIKKIWSACSX-UHFFFAOYSA-N
XLogP6.96
TPSA203.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.35
LogP ≤ 56.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[methylsulfonyl(propyl)amino]-N-pent-3-yn-2-ylbenzamide?
The IUPAC name of 3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[methylsulfonyl(propyl)amino]-N-pent-3-yn-2-ylbenzamide (CID 87632213) is 3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[methylsulfonyl(propyl)amino]-N-pent-3-yn-2-ylbenzamide.
What is the SMILES notation for 3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[methylsulfonyl(propyl)amino]-N-pent-3-yn-2-ylbenzamide?
The canonical SMILES for 3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[methylsulfonyl(propyl)amino]-N-pent-3-yn-2-ylbenzamide is CC#CC(C)NC(=O)c1cc(COCC(C)(N)Cc2ccccc2)cc(N(CCC)S(C)(=O)=O)c1.CC#CC(C)NC(=O)c1cc(COCC(C)(N)Cc2ccccc2)cc(N(CCC)S(C)(=O)=O)c1.
What is the InChIKey of 3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[methylsulfonyl(propyl)amino]-N-pent-3-yn-2-ylbenzamide?
The InChIKey is DBSDIKKIWSACSX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H37N3O4S/c2*1-6-11-21(3)29-26(31)24-15-23(16-25(17-24)30(14-7-2)35(5,32)33)19-34-20-27(4,28)18-22-12-9-8-10-13-22/h2*8-10,12-13,15-17,21H,7,14,18-20,28H2,1-5H3,(H,29,31).
What are the key properties of 3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[methylsulfonyl(propyl)amino]-N-pent-3-yn-2-ylbenzamide?
3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[methylsulfonyl(propyl)amino]-N-pent-3-yn-2-ylbenzamide has a molecular weight of 999.35 g/mol, XLogP of 6.96, 24 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[methylsulfonyl(propyl)amino]-N-pent-3-yn-2-ylbenzamide is sourced from PubChem (CID 87632213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).