N-(3-amino-4-methoxybutyl)-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-bis(methylsulfonyl)propyl]-2-methoxyacetamide

C29H39FN4O7S2 — CID 87236571

IUPACN-(3-amino-4-methoxybutyl)-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-bis(methylsulfonyl)propyl]-2-methoxyacetamide
SMILESCOCC(=O)N(CCC(N)COC)[C@H](c1nc(-c2cccc(F)c2)cn1Cc1ccccc1)C(C)(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C29H39FN4O7S2/c1-29(42(4,36)37,43(5,38)39)27(34(26(35)20-41-3)15-14-24(31)19-40-2)28-32-25(22-12-9-13-23(30)16-22)18-33(28)17-21-10-7-6-8-11-21/h6-13,16,18,24,27H,14-15,17,19-20,31H2,1-5H3/t24?,27-/m1/s1
InChIKeySHBBKOXLLQKYMU-LFHRXCRSSA-N
MW638.78 g/mol
LogP2.42
Rot. Bonds15

About N-(3-amino-4-methoxybutyl)-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-bis(methylsulfonyl)propyl]-2-methoxyacetamide

N-(3-amino-4-methoxybutyl)-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-bis(methylsulfonyl)propyl]-2-methoxyacetamide (PubChem CID 87236571) has the molecular formula C29H39FN4O7S2 and a molecular weight of 638.78 g/mol. Its IUPAC name is N-(3-amino-4-methoxybutyl)-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-bis(methylsulfonyl)propyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-(3-amino-4-methoxybutyl)-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-bis(methylsulfonyl)propyl]-2-methoxyacetamide
PubChem CID87236571
Molecular FormulaC29H39FN4O7S2
Molecular Weight638.78 g/mol
Exact Mass638.22
IUPAC NameN-(3-amino-4-methoxybutyl)-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-bis(methylsulfonyl)propyl]-2-methoxyacetamide
SMILESCOCC(=O)N(CCC(N)COC)[C@H](c1nc(-c2cccc(F)c2)cn1Cc1ccccc1)C(C)(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C29H39FN4O7S2/c1-29(42(4,36)37,43(5,38)39)27(34(26(35)20-41-3)15-14-24(31)19-40-2)28-32-25(22-12-9-13-23(30)16-22)18-33(28)17-21-10-7-6-8-11-21/h6-13,16,18,24,27H,14-15,17,19-20,31H2,1-5H3/t24?,27-/m1/s1
InChIKeySHBBKOXLLQKYMU-LFHRXCRSSA-N
XLogP2.42
TPSA150.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.78
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methoxybutyl)-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-bis(methylsulfonyl)propyl]-2-methoxyacetamide?
The IUPAC name of N-(3-amino-4-methoxybutyl)-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-bis(methylsulfonyl)propyl]-2-methoxyacetamide (CID 87236571) is N-(3-amino-4-methoxybutyl)-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-bis(methylsulfonyl)propyl]-2-methoxyacetamide.
What is the SMILES notation for N-(3-amino-4-methoxybutyl)-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-bis(methylsulfonyl)propyl]-2-methoxyacetamide?
The canonical SMILES for N-(3-amino-4-methoxybutyl)-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-bis(methylsulfonyl)propyl]-2-methoxyacetamide is COCC(=O)N(CCC(N)COC)[C@H](c1nc(-c2cccc(F)c2)cn1Cc1ccccc1)C(C)(S(C)(=O)=O)S(C)(=O)=O.
What is the InChIKey of N-(3-amino-4-methoxybutyl)-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-bis(methylsulfonyl)propyl]-2-methoxyacetamide?
The InChIKey is SHBBKOXLLQKYMU-LFHRXCRSSA-N. The full InChI is InChI=1S/C29H39FN4O7S2/c1-29(42(4,36)37,43(5,38)39)27(34(26(35)20-41-3)15-14-24(31)19-40-2)28-32-25(22-12-9-13-23(30)16-22)18-33(28)17-21-10-7-6-8-11-21/h6-13,16,18,24,27H,14-15,17,19-20,31H2,1-5H3/t24?,27-/m1/s1.
What are the key properties of N-(3-amino-4-methoxybutyl)-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-bis(methylsulfonyl)propyl]-2-methoxyacetamide?
N-(3-amino-4-methoxybutyl)-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-bis(methylsulfonyl)propyl]-2-methoxyacetamide has a molecular weight of 638.78 g/mol, XLogP of 2.42, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methoxybutyl)-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-bis(methylsulfonyl)propyl]-2-methoxyacetamide is sourced from PubChem (CID 87236571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).