trans-methyl (1S,2S)-2-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylcarbamoyl]cyclopentane-1-carboxylate

C30H36BrN5O6S — CID 56962613

IUPACtrans-methyl (1S,2S)-2-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylcarbamoyl]cyclopentane-1-carboxylate
SMILESCNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)[C@H]3CCC[C@@H]3C(=O)OC)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIInChI=1S/C30H36BrN5O6S/c1-32-29(38)27-24-16-23(18-8-9-18)26(17-25(24)34-36(27)20-12-10-19(31)11-13-20)35(43(3,40)41)15-5-14-33-28(37)21-6-4-7-22(21)30(39)42-2/h10-13,16-18,21-22H,4-9,14-15H2,1-3H3,(H,32,38)(H,33,37)/t21-,22-/m0/s1
InChIKeyDGWUFNYVRVBRDE-VXKWHMMOSA-N
MW674.62 g/mol
LogP3.89
Rot. Bonds11

About trans-methyl (1S,2S)-2-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylcarbamoyl]cyclopentane-1-carboxylate

trans-methyl (1S,2S)-2-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylcarbamoyl]cyclopentane-1-carboxylate (PubChem CID 56962613) has the molecular formula C30H36BrN5O6S and a molecular weight of 674.62 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylcarbamoyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylcarbamoyl]cyclopentane-1-carboxylate
PubChem CID56962613
Molecular FormulaC30H36BrN5O6S
Molecular Weight674.62 g/mol
Exact Mass673.16
IUPAC Nametrans-methyl (1S,2S)-2-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylcarbamoyl]cyclopentane-1-carboxylate
SMILESCNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)[C@H]3CCC[C@@H]3C(=O)OC)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIInChI=1S/C30H36BrN5O6S/c1-32-29(38)27-24-16-23(18-8-9-18)26(17-25(24)34-36(27)20-12-10-19(31)11-13-20)35(43(3,40)41)15-5-14-33-28(37)21-6-4-7-22(21)30(39)42-2/h10-13,16-18,21-22H,4-9,14-15H2,1-3H3,(H,32,38)(H,33,37)/t21-,22-/m0/s1
InChIKeyDGWUFNYVRVBRDE-VXKWHMMOSA-N
XLogP3.89
TPSA139.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.62
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-2-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylcarbamoyl]cyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylcarbamoyl]cyclopentane-1-carboxylate (CID 56962613) is trans-methyl (1S,2S)-2-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylcarbamoyl]cyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylcarbamoyl]cyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylcarbamoyl]cyclopentane-1-carboxylate is CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)[C@H]3CCC[C@@H]3C(=O)OC)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1.
What is the InChIKey of trans-methyl (1S,2S)-2-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylcarbamoyl]cyclopentane-1-carboxylate?
The InChIKey is DGWUFNYVRVBRDE-VXKWHMMOSA-N. The full InChI is InChI=1S/C30H36BrN5O6S/c1-32-29(38)27-24-16-23(18-8-9-18)26(17-25(24)34-36(27)20-12-10-19(31)11-13-20)35(43(3,40)41)15-5-14-33-28(37)21-6-4-7-22(21)30(39)42-2/h10-13,16-18,21-22H,4-9,14-15H2,1-3H3,(H,32,38)(H,33,37)/t21-,22-/m0/s1.
What are the key properties of trans-methyl (1S,2S)-2-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylcarbamoyl]cyclopentane-1-carboxylate?
trans-methyl (1S,2S)-2-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylcarbamoyl]cyclopentane-1-carboxylate has a molecular weight of 674.62 g/mol, XLogP of 3.89, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylcarbamoyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 56962613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).