2-[[1-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid

C29H35BrN4O6S — CID 66717507

IUPAC2-[[1-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(Cc1cccc(C(N)(Cc2ccc(Br)cc2)S(=O)(=O)c2cccnc2)n1)OC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C29H35BrN4O6S/c1-27(2,3)24(25(35)36)34-26(37)40-28(4,5)17-21-8-6-10-23(33-21)29(31,16-19-11-13-20(30)14-12-19)41(38,39)22-9-7-15-32-18-22/h6-15,18,24H,16-17,31H2,1-5H3,(H,34,37)(H,35,36)
InChIKeyMTQFIKHCBSSYSC-UHFFFAOYSA-N
MW647.59 g/mol
LogP4.61
Rot. Bonds10

About 2-[[1-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid

2-[[1-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid (PubChem CID 66717507) has the molecular formula C29H35BrN4O6S and a molecular weight of 647.59 g/mol. Its IUPAC name is 2-[[1-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[1-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid
PubChem CID66717507
Molecular FormulaC29H35BrN4O6S
Molecular Weight647.59 g/mol
Exact Mass646.15
IUPAC Name2-[[1-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(Cc1cccc(C(N)(Cc2ccc(Br)cc2)S(=O)(=O)c2cccnc2)n1)OC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C29H35BrN4O6S/c1-27(2,3)24(25(35)36)34-26(37)40-28(4,5)17-21-8-6-10-23(33-21)29(31,16-19-11-13-20(30)14-12-19)41(38,39)22-9-7-15-32-18-22/h6-15,18,24H,16-17,31H2,1-5H3,(H,34,37)(H,35,36)
InChIKeyMTQFIKHCBSSYSC-UHFFFAOYSA-N
XLogP4.61
TPSA161.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.59
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[1-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[1-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid (CID 66717507) is 2-[[1-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[1-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[1-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid is CC(C)(Cc1cccc(C(N)(Cc2ccc(Br)cc2)S(=O)(=O)c2cccnc2)n1)OC(=O)NC(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[[1-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid?
The InChIKey is MTQFIKHCBSSYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrN4O6S/c1-27(2,3)24(25(35)36)34-26(37)40-28(4,5)17-21-8-6-10-23(33-21)29(31,16-19-11-13-20(30)14-12-19)41(38,39)22-9-7-15-32-18-22/h6-15,18,24H,16-17,31H2,1-5H3,(H,34,37)(H,35,36).
What are the key properties of 2-[[1-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid?
2-[[1-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid has a molecular weight of 647.59 g/mol, XLogP of 4.61, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[6-[1-amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66717507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).